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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Role of Oxygen on Chemical Segregation in Uncapped Ge 2 Sb 2 Te 5 Thin Films on Silicon Nitride

Germanium antimony telluride has been the most used and studied phase-change material for electronic memory due to its suitable crystallization temperature, amorphous to crystalline resistance contrast, and stability of the amorphous phase. In this paper, the segregation of Ge in a Ge 2 Sb 2 Te 5 film of 30 nm thickness during heating inside the transmission electron microscope was observed and characterized. Furthermore, Ge 2 Sb 2 Te 5 film was deposited using sputtering on a Protochips Fusion holder and left uncapped in atmosphere for about four months. Oxygen incorporated within the film played a significant role in the chemical segregation observed which resulted in amorphous Ge-O island boundaries and Sb and Te rich crystalline domains. Such composition changes can occur when the phase-change material interfaces insulating oxide layers in an integrated device and can significantly impact its electrical and thermal properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Optimization of Sb-doped CdSeTe Solar Cells

The effect of high-temperature annealing (HTA) treatments and Cd-excess during the in-situ doping of CdSeTe:Sb is investigated. Optimized treatments eliminate the wurtzite phase from the as-deposited CdSeTe layer, while facilitating Se intermixing and grain size enhancement before CdCl2 treatment. The improved device stack quality results in a VOC improvement of 250 mV. VOC is further improved by tuning the Cd/Sb flux ratio during CdSeTe:Sb deposition. The lowest defect concentration is achieved at Cd/Sb of 1.4:1, which produced the best VOC CdSeTe:Sb cell with VOC = 849mV, despite a decreased carrier concentration due to the harsh CdCl2 treatment.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.18–2.47 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sb5+ is bonded to seven O2- atoms to form distorted SbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.13–2.40 Å. There are five inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the fifth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.21–2.48 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.07–2.21 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sb–O bond distances ranging from 2.14–2.31 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb5+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.10–2.20 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.07–2.22 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to seven O2- atoms to form distorted SbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.15–2.34 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.65 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.11–2.21 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(PO3)4 by Materials Project

Sb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.39 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(WO3)5 by Materials Project

Sb(WO3)5 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are three inequivalent W+5.40+ sites. In the first W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–43°. There are a spread of W–O bond distances ranging from 1.91–2.11 Å. In the second W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the third W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of W–O bond distances ranging from 1.85–2.09 Å. Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.75 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+5.40+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.40+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase‐Change‐Memory Process at the Limit: A Proposal for Utilizing Monolayer Sb 2 Te 3

Abstract One central task of developing nonvolatile phase change memory (PCM) is to improve its scalability for high‐density data integration. In this work, by first‐principles molecular dynamics, to date the thinnest PCM material possible (0.8 nm), namely, a monolayer Sb 2 Te 3 , is proposed. Importantly, its SET (crystallization) process is a fast one‐step transition from amorphous to hexagonal phase without the usual intermediate cubic phase. An increased spatial localization of electrons due to geometrical confinement is found to be beneficial for keeping the data nonvolatile in the amorphous phase at the 2D limit. The substrate and superstrate can be utilized to control the phase change behavior: e.g., with passivated SiO 2 (001) surfaces or hexagonal Boron Nitride, the monolayer Sb 2 Te 3 can reach SET recrystallization in 0.54 ns or even as fast as 0.12 ns, but with unpassivated SiO 2 (001), this would not be possible. Besides, working with small volume PCM materials is also a natural way to lower power consumption. Therefore, the proposed PCM working process at the 2D limit will be an important potential strategy of scaling the current PCM materials for ultrahigh‐density data storage.

2D limit↗
DOE OSTI2025

Characterization of Cs 3 Sb photocathodes at cryogenic temperatures

Here, we report measurements of quantum efficiency (QE) and mean transverse energy (MTE) from Cs 3 Sb photocathodes in a wide range of photon energies at both room and cryogenic temperatures. Our measurements show a strong temperature dependence of MTE even at photon energies well above threshold, indicating the presence of strong inelastic scattering of excited electrons during transport before emission into vacuum. We also demonstrate a cathode cooling method that largely preserves the QE while reducing MTE, allowing us to achieve MTEs as low as 58 meV with 3% QE in green light from Cs 3 Sb photocathodes. Our results are crucial for producing brighter electron beams for various photoinjector applications like ultrafast electron diffraction and microscopy, x-ray free-electron lasers, and particle colliders.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High Resolution Polar Kerr Effect Studies of CsV 3 Sb 5 : Tests for Time-Reversal Symmetry Breaking below the Charge-Order Transition

We report high resolution polar Kerr effect measurements on CsV 3 Sb 5 single crystals in search for signatures of spontaneous time reversal symmetry breaking below the charge order transition at T * = 94 K. Utilizing two different versions of zero-area loop Sagnac interferometers operating at 1550 nm wavelength, each with the fundamental attribute that without a time reversal symmetry breaking sample at its path, the interferometer is perfectly reciprocal, we find no observable Kerr effect to within the noise floor limit of the apparatus at 30 nanoradians. Simultaneous coherent reflection ratio measurements confirm the sharpness of the charge order transition in the same optical volume as the Kerr measurements. At finite magnetic field we observe a sharp onset of a diamagnetic shift in the Kerr signal at T *, which persists down to the lowest temperature without change in trend. Since 1550 nm is an energy that was shown to capture all features of the optical properties of the material that interact with the charge order transition, we are led to conclude that it is highly unlikely that time reversal symmetry is broken in the charge ordered state in CsV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Development of Cr, Se, U, Sb, and Te isotopes as indicators of redox reactions, contaminant fate, and contaminant transport in aqueous systems: A review

Cr, Se, U, Sb, and Te are toxic, redox-active elements that are more mobile and environmentally problematic in their oxidized forms, and less mobile and bioavailable in their reduced forms. This chapter reviews the development of Cr, Se, U, Sb, and Te isotope ratio measurements as new indicators of redox reactions and contaminant migration. Reliable analytical methods exist, but are still evolving. Understanding of isotopic fractionation induced by various (bio)geochemical processes has been explored in dozens of publications, yet is far from complete: Reduction reactions, the major driver of isotopic variation, have been relatively well studied. However, the magnitude of fractionation is variable and the systematics of that variation are still being explored. Isotopic fractionation induced by oxidation reactions is not well understood. Non-redox reactions, which involve smaller changes in bonding of these elements, tend to induce less isotopic fractionation, but can nonetheless cause significant isotopic shifts. Field applications of Cr, Se, U isotope ratios have demonstrated that they are useful as indicators of reduction in natural systems. A few studies suggest they are also useful as indicators of oxidation and contaminant sources. The physical and chemical complexity of groundwater systems hinders accurate quantitative interpretation of Cr, Se, U isotope data using simple models. Numerical models have been developed that capture the behavior of complex, coupled systems and enable the most effective extraction of information from field data sets.

58 GEOSCIENCES↗