Band Structure and Optical Properties of Kesterite Type Compounds: First principle calculations

Date
2017
Advisor
Instructor
Source Title
IOP Conference Series: Materials Science and Engineering
Print ISSN
1757-8981
Electronic ISSN
Publisher
Institute of Physics Publishing
Volume
175
Issue
1
Pages
Language
English
Type
Conference Paper
Journal Title
Journal ISSN
Volume Title
Abstract

In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation (GGA). The calculations are performed by using the Vienna ab-initio simulation package (VASP) based on the density functional theory. The band structure of the Cu2FeSnZ4 ( Z = S, Se) compounds for majority spin (spin-up) and minority spin (spin-down) were calculated. It is seen that for these compounds, the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. For better understanding of the electronic states, the total and partial density of states were calculated, too. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for Cu2FeSnZ4 (Z = S, Se) compounds were also calculated. © Published under licence by IOP Publishing Ltd.

Course
Other identifiers
Book Title
Keywords
Band structure, Calculations, Electronic structure, Energy dissipation, Energy gap, Fermi level, Integrated circuits, Optical properties, Semiconducting selenium compounds, Spin dynamics, Ab initio calculations, Dielectric functions, Energy loss function, First principle calculations, Generalized gradient approximations, Optical dielectric constant, Partial density of state, Vienna ab-initio simulation packages, Density functional theory
Citation
Published Version (Please cite this version)