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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnAg(PO3)3 by Materials Project

ZnAg(PO3)3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.77 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.19 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAg by Materials Project

AgZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ag–Zn bond lengths are 2.76 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAg by Materials Project

AgZn is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two AgZn sheets oriented in the (0, 1, 0) direction. Ag is bonded in a 8-coordinate geometry to four equivalent Zn atoms. All Ag–Zn bond lengths are 2.74 Å. Zn is bonded in a 8-coordinate geometry to four equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAg by Materials Project

AgZn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ag sites. In the first Ag site, Ag is bonded in a 4-coordinate geometry to four Ag and four Zn atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.04 Å. There are a spread of Ag–Zn bond distances ranging from 2.68–2.78 Å. In the second Ag site, Ag is bonded in a 4-coordinate geometry to two equivalent Ag and four Zn atoms. There are one shorter (2.96 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are a spread of Ag–Zn bond distances ranging from 2.65–2.77 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to six Ag and four Zn atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.06 Å. There are a spread of Ag–Zn bond distances ranging from 2.65–2.76 Å. In the fourth Ag site, Ag is bonded in a 8-coordinate geometry to four Ag and nine Zn atoms. Both Ag–Ag bond lengths are 2.90 Å. There are a spread of Ag–Zn bond distances ranging from 2.74–3.21 Å. In the fifth Ag site, Ag is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Ag–Zn bond distances ranging from 2.71–2.90 Å. In the sixth Ag site, Ag is bonded in a 8-coordinate geometry to eight Zn atoms. There are a spread of Ag–Zn bond distances ranging from 2.67–2.90 Å. In the seventh Ag site, Ag is bonded in a 6-coordinate geometry to six Ag and seven Zn atoms. Both Ag–Ag bond lengths are 2.90 Å. There are a spread of Ag–Zn bond distances ranging from 2.70–3.18 Å. In the eighth Ag site, Ag is bonded in a 12-coordinate geometry to four Ag and nine Zn atoms. Both Ag–Ag bond lengths are 2.90 Å. There are a spread of Ag–Zn bond distances ranging from 2.67–3.07 Å. In the ninth Ag site, Ag is bonded in a 6-coordinate geometry to six Ag and seven Zn atoms. Both Ag–Ag bond lengths are 2.90 Å. There are a spread of Ag–Zn bond distances ranging from 2.68–3.26 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to seven Ag and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.90 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to eight Ag and three Zn atoms. There are one shorter (2.78 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 11-coordinate geometry to five Ag and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–2.90 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to seven Ag and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.77–2.90 Å. In the fifth Zn site, Zn is bonded to six Ag and six Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnZn6Ag6 cuboctahedra. There are one shorter (2.70 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to six Ag and six Zn atoms to form a mixture of face and corner-sharing ZnZn6Ag6 cuboctahedra. There are one shorter (2.69 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to six Ag and six Zn atoms to form a mixture of face, edge, and corner-sharing ZnZn6Ag6 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to six Ag and one Zn atom. In the ninth Zn site, Zn is bonded in a 4-coordinate geometry to seven Ag and four Zn atoms. Both Zn–Zn bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAg by Materials Project

AgZn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ag is bonded to six equivalent Ag and six equivalent Zn atoms to form distorted AgZn6Ag6 cuboctahedra that share corners with eighteen equivalent AgZn6Ag6 cuboctahedra, edges with six equivalent AgZn6Ag6 cuboctahedra, edges with twelve equivalent ZnZn6Ag6 cuboctahedra, faces with eight equivalent AgZn6Ag6 cuboctahedra, and faces with twelve equivalent ZnZn6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.91 Å. All Ag–Zn bond lengths are 2.81 Å. Zn is bonded to six equivalent Ag and six equivalent Zn atoms to form distorted ZnZn6Ag6 cuboctahedra that share corners with eighteen equivalent ZnZn6Ag6 cuboctahedra, edges with six equivalent ZnZn6Ag6 cuboctahedra, edges with twelve equivalent AgZn6Ag6 cuboctahedra, faces with eight equivalent ZnZn6Ag6 cuboctahedra, and faces with twelve equivalent AgZn6Ag6 cuboctahedra. All Zn–Zn bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Defect physics in 2D monolayer I-VII semiconductor AgI

As a brand new two-dimensional (2D) material with promising electronic properties, monolayer I-VII silver iodide (AgI) has the potential for future 2D electronic devices. To advance the development of such devices, the exploration of n-type and p-type conductivities of AgI is indispensable. With first-principles calculations, we systematically investigate the properties of intrinsic defects and extrinsic dopants in monolayer AgI, including atomic structural pictures, formation energies, and ionization energies to offer carriers. Considering the divergence in energies of charged defects in 2D materials when the traditional jellium scheme is used, we adopt an extrapolation approach to overcome the problem. The Ag vacancy (VAg) and Be substitution on Ag site (BeAg) are found to be the most promising p-type and n-type doping candidates, respectively. They could provide bound carriers for transport through the defect-bound band edge states, although the ionization energies are still larger than thermal energy at room temperature. Furthermore, negative-U behaviors are demonstrated in I vacancy (VI), Zn substitution on Ag site (ZnAg), and Cd substitution on Ag site (CdAg). The present work, for the first time, offers a detailed study of the defect physics in 2D I-VII monolayer semiconductor, laying the foundation for subsequent physics and device explorations based on these brand new 2D materials.

36 MATERIALS SCIENCE↗