Electronic Structure of In3-x Se4 Electron Transport Layer for Chalcogenide/p-Si Heterojunction Solar Cells.

ABSTRACT: In this article, we perform density functional theory calculation to investigate the electronic and optical properties of newly reported In3-x Se4 compound using CAmbridge Serial Total Energy Package (CASTEP). Structural parameters obtained from the calculations agree well with the available experimental data, indicating their stability. In the band structure of In3-x Se4 (x = 0, 0.11, and, 0.22), the Fermi level (E F) crossed over several bands in the conduction bands, which is an indication of the n-type metal-like behavior of In3-x Se4 compounds. On the other hand, the band structure of In3-x Se4 (x = 1/3) exhibits semiconducting nature with a band gap of ∼0.2 eV. A strong hybridization among Se 4s, Se 4p and In 5s, In 5p orbitals for In3Se4 and that between Se 4p and In 5p orbitals wer

SUBMITTER: Mondal BK 

PROVIDER: S-EPMC6822117 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature