Open AccessFirst-principles study on electronic and optical properties of Cu2ZnSiV I4 (VI=S, Se, and Te) quaternary semiconductors
Author(s) -
Xuebiao Zhang,
Dewei Rao,
Ruifeng Lu,
Kuan Deng,
Dongguo Chen
Publication year - 2015
Publication title -
aip advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.421
H-Index - 58
ISSN - 2158-3226
DOI - 10.1063/1.4920936
Subject(s) - kesterite , semiconductor , refractive index , electronic structure , dielectric , materials science , dielectric function , condensed matter physics , crystal (programming language) , absorption spectroscopy , chemistry , optoelectronics , band gap , computational chemistry , optics , physics , computer science , czts , programming language
The electronic and optical properties of Cu2ZnSiS4, Cu2ZnSiSe4 and Cu2ZnSiTe4 in kesterite and stannite structures are systematically studied using first-principles calculations. Crystal field splitting, optical transitions, p-d bonding, and anti-bonding overlapping are analyzed. The physical and chemical trends in these properties are investigated with respect to the crystal structure and anion atomic number. The optical spectra, such as dielectric function, refractive index, reflectivity and absorption coefficient are explored in a broad range of energy. A good agreement between the calculated results and experimental data is obtained