화학공학소재연구정보센터
Thin Solid Films, Vol.519, No.16, 5679-5683, 2011
Structural and electronic properties of beta-In2X3 (X = O, S, Se, Te) using ab initio calculations
Several III-VI body-centered tetragonal layered compounds belonging to space group 14(1)/amd have been a subject of interest recently because of their potential applications in high efficiency and environmentally friendly copper indium gallium selenide solar cells and molecules. Here we have studied the structural, energetic, and electronic properties of four compounds beta-In2X3 (X = O, S, Se, Te), in this space group. Using first principles computations, we have fully determined the lattice constants a and c, as well as 10 internal parameters that define this unique structure of primitive unit cells of 40 atoms. For beta-In2S3 our computed values are found to be consistent with experimental measurements. The bulk modulus B, local electronic density of states, total density of states, and band gap E-g of these phases have been investigated. (C) 2011 Elsevier B.V. All rights reserved.