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12 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SiP2 by Materials Project

SiP2 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two SiP2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P2+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.28 Å. In the second Si4- site, Si4- is bonded to four P2+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.34 Å. There are four inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the second P2+ site, P2+ is bonded in a single-bond geometry to one Si4- atom. In the third P2+ site, P2+ is bonded in a single-bond geometry to one Si4- atom. In the fourth P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiP2 by Materials Project

SiP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Si4- is bonded to six equivalent P2+ atoms to form corner-sharing SiP6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Si–P bond lengths are 2.41 Å. P2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Ag3(SnP3)2 by Materials Project

(Ag)3(Sn)2(SiP2)3 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of eight 7440-31-5 molecules, twelve silver molecules, and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.28 Å. P+0.83+ is bonded in a distorted water-like geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSiP2 by Materials Project

MgSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four magnesium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.26 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSiP2 by Materials Project

CdSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four cadmium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.27 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SiP2 by Materials Project

K2SiP2 crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of eight kalium molecules and two SiP2 ribbons oriented in the (1, 0, 0) direction. In each SiP2 ribbon, Si4- is bonded in a 4-coordinate geometry to four equivalent P1+ atoms. All Si–P bond lengths are 2.29 Å. P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SiP2 by Materials Project

(Cs)2SiP2 crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of eight cesium molecules and two SiP2 ribbons oriented in the (1, 0, 0) direction. In each SiP2 ribbon, Si4- is bonded in a 4-coordinate geometry to four equivalent P1+ atoms. All Si–P bond lengths are 2.30 Å. P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiHgP2 by Materials Project

HgSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four mercury molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded in a body-centered cubic geometry to eight equivalent P1+ atoms. All Si–P bond lengths are 2.85 Å. P1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSiP2 by Materials Project

CdSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four cadmium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded in a body-centered cubic geometry to eight equivalent P1+ atoms. All Si–P bond lengths are 2.83 Å. P1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing PSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeSiP2 by Materials Project

BeSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four beryllium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded in a body-centered cubic geometry to eight equivalent P1+ atoms. All Si–P bond lengths are 2.56 Å. P1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing PSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeSiP2 by Materials Project

BeSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four beryllium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.26 Å. P1+ is bonded in a water-like geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unconventional excitonic states with phonon sidebands in layered silicon diphosphide

Complex correlated states emerging from many-body interactions between quasiparticles (electrons, excitons and phonons) are at the core of condensed matter physics and material science. In low-dimensional materials, quantum confinement affects the electronic, and subsequently, optical properties for these correlated states. Here, by combining photoluminescence, optical reflection measurements and ab initio theoretical calculations, we demonstrate an unconventional excitonic state and its bound phonon sideband in layered silicon diphosphide (SiP 2 ), where the bound electron–hole pair is composed of electrons confined within one-dimensional phosphorus–phosphorus chains and holes extended in two-dimensional SiP 2 layers. The excitonic state and emergent phonon sideband show linear dichroism and large energy redshifts with increasing temperature. Our ab initio many-body calculations confirm that the observed phonon sideband results from the correlated interaction between excitons and optical phonons. With these results, we propose layered SiP2 as a platform for the study of excitonic physics and many-particle effects.

36 MATERIALS SCIENCE↗