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Structural and electronic properties of Cu3InSe4

Published

Author(s)

Oluwagbemiga Ojo, Winnie Wong-Ng, Teiyan Chang, Yu-Sheng Chen, George S. Nolas

Abstract

Single crystals of the previously unascertained ternary chalcogenide Cu3InSe4 were obtained by induction melting, allowing for a complete investigation of the crystal structure by employing high-resolution single-crystal synchrotron X-ray diffraction. Cu3InSe4 crystallizes in a cubic structure, space group P4 ̅3m, with lattice constant 5.7504(2) Å and a density of 5.425 g/cm3. There are three unique crystallographic sites in the unit cell, with each cation bonded to four Se atoms in a tetrahedral geometry. Electron localization function calculations were employed in investigating the bonding character and first-principle electronic structure calculations are also presented. The results are discussed in light of the ongoing interest in exploring the structural and electronic properties of new chalcogenide materials.
Citation
Crystals
Volume
12

Keywords

Cu3InSe4 , crystal structure, electronic structure, chalcogenide, electron localization function calculations

Citation

Ojo, O. , Wong-Ng, W. , Chang, T. , Chen, Y. and Nolas, G. (2022), Structural and electronic properties of Cu3InSe4, Crystals, [online], https://doi.org/10.3390/cryst12091310, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=934721 (Accessed November 29, 2022)
Created September 11, 2022, Updated September 23, 2022