First Principles Calculations of Electronic Structure and Optical Properties of Cu-Doped SnS2

Kun Nan Qin; Ling Zhi Zhao; Yong Mei Liu; Fang Fang Li; Chao Yang Cui

doi:10.4028/www.scientific.net/AMM.373-375.1965

Paper Titles

Research on Railway Information Service Architecture Based on Grid
p.1939

Effect of Newly Developed Balance Training System in Patients with Stroke
p.1943

The Levels of Systems Integration
p.1949

Open Network Recharge System Architecture for Public Transportation Card
p.1954

First Principles Calculations of Electronic Structure and Optical Properties of Cu-Doped SnS₂
p.1965

Research on the Spring-Back Compensation Method of Tailor Welded Blank U-Shaped Part
p.1970

Application Analysis of Functional Ceramics Materials
p.1975

Compression Behavior and Energy Absorption of Aluminum Alloys AA7005 Tubes Subjected to Static Axial Load
p.1979

Research on the Machining Principle and Experinment of Ultrasonic Machining
p.1983

HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 373-375First Principles Calculations of Electronic...

First Principles Calculations of Electronic Structure and Optical Properties of Cu-Doped SnS₂

Abstract:

The electronic structure and optical properties of Cu-doped SnS₂ with Sn-substituted content of 0, 12.5 and 37.5 at.% were successfully calculated by the first principles plane-wave pseudopotentials based on the density functional theory. It is found that the intermediate belts appear near the Fermi level and the energy band gap becomes narrower after the doping of the Cu atoms. The absorption peaks show a remarkable redshift and the absorption region broadens relatively after introducing acceptor impurity level. When Sn atoms of 37.5 at% were substituted by Cu, the optical absorption coefficient is significantly improved in the frequency range below 5.58 eV and over 8.13 eV.