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Title: First-principles study on electronic and optical properties of Cu{sub 2}ZnSiV I{sub 4} (VI=S, Se, and Te) quaternary semiconductors

The electronic and optical properties of Cu{sub 2}ZnSiS{sub 4}, Cu{sub 2}ZnSiSe{sub 4} and Cu{sub 2}ZnSiTe{sub 4} 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.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 (China)
  2. Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013 (China)
  3. Department of Physics, New Jersey Institute of Technology, Newark, NJ 07102 (United States)
Publication Date:
OSTI Identifier:
22488572
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 5; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION; ANIONS; ATOMIC NUMBER; BONDING; CRYSTAL FIELD; CRYSTAL STRUCTURE; DIELECTRIC MATERIALS; EXPERIMENTAL DATA; REFLECTIVITY; REFRACTIVE INDEX; SEMICONDUCTOR MATERIALS; SPECTRA