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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlGaSe2 by Materials Project

TlGaSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.28–3.69 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.30–3.79 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.46 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.46 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two equivalent Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tl1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlGaSe2 by Materials Project

TlGaSe2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.96 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.32–4.03 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.99 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.38–3.99 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ga–Se bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl1+ and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlGaSe2 by Materials Project

TlGaSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Se2- atoms. Both Tl–Tl bond lengths are 3.27 Å. All Tl–Se bond lengths are 3.50 Å. Ga3+ is bonded to four equivalent Se2- atoms to form edge-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Colloidal AInSe 2 (A = K, Rb, Cs) Nanocrystals with Tunable Crystal and Band Structures

Wide band gap AInSe 2 (A = K, Rb, Cs) is an important interlayer material for improving the efficiency of Cu(In,Ga)(S,Se) 2 (CIGS) solar cells. Compared to high-vacuum deposition and solid-state synthesis, a less energyintensive method is of interest for its fabrication. Herein, we present the rapid, low-temperature colloidal synthesis of AInSe 2 nanocrystals that opens a pathway for convenient solution processing. The crystal structures and electronic band structures of the nanocrystals were studied, and their particle morphology was found to be dependent on the choice of alkali metal and selenium precursors. Homogeneous solid solution (K,Rb,Cs)InSe 2 nanocrystals were synthesized using a mixture of alkali metal precursors. Their compositions, lattice parameters, and band gaps were easily tuned based on the K:Rb:Cs precursor ratio, providing potential for interface engineering of CIGS nanocrystal-based solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗