Published May 2015 | Version v1
Journal article Metadata-only

First-principles study on electronic and optical properties of Cu2ZnSiV I4 (VI=S, Se, and Te) quaternary semiconductors

Creators

  • 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)

Description

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

Additional details

Identifiers

DOI
10.1063/1.4920936;

Publishing Information

Journal Title
AIP Advances
Journal Volume
5
Journal Issue
5
Journal Page Range
p. 057111-057111.8
ISSN
2158-3226
CODEN
AAIDBI

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
47058629
Subject category
S36: MATERIALS SCIENCE;
Resource subtype / Literary indicator
Numerical Data
Descriptors DEI
ABSORPTION; ANIONS; ATOMIC NUMBER; BONDING; CRYSTAL FIELD; CRYSTAL STRUCTURE; DIELECTRIC MATERIALS; EXPERIMENTAL DATA; REFLECTIVITY; REFRACTIVE INDEX; SEMICONDUCTOR MATERIALS; SPECTRA
Descriptors DEC
CHARGED PARTICLES; DATA; FABRICATION; INFORMATION; IONS; JOINING; MATERIALS; NUMERICAL DATA; OPTICAL PROPERTIES; PHYSICAL PROPERTIES; SORPTION; SURFACE PROPERTIES

Optional Information

Notes
(c) 2015 Author(s)