Open AccessStudy of material properties of Fe, S Co-doped SnO2 by first principles
Author(s) -
Yinghua Lu,
Pei-ji Wang,
Zhang Chang-wen,
Xiaoshuang Feng,
Lei Jiang,
Zhang Guo-lian
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.023101
Subject(s) - materials science , doping , density of states , condensed matter physics , absorption edge , dielectric , band gap , semiconductor , polarization (electrochemistry) , dielectric function , oxide , absorption (acoustics) , charge density , optoelectronics , chemistry , composite material , physics , quantum mechanics , metallurgy
Tin oxide has become one of hot points in transparent conductive materials due to its excellent electrical and optical properties. Based on the full-potential linearized augmented plane wave method (FP-LAPW), we investigate the electronic structure and the optical properties of the material Fe-S co-doped SnO2. The results show that the two co-doped compounds are all direct transition semiconductors with half-metallic properties. Fe-S co-doping can narrow the band gap, and the density of states (DOS) shifts toward the low energy with the increase of S concentration. The charge density of co-doped system is redistributed, and the degree of Fe polarization and the capacity of bonding are enhancd with the increase of S. What is more, the peaks of imaginary part of dielectric function and optical absorption are red shifted, and the absorption edge decreases with the increase of S concentration.