ISSN 1008-5548

CN 37-1316/TU

Journal Online  2016 Vol.22
<Go BackNo.2

First Principle Calculation of S doped CeO2

ZHANG Mingjua, b , LI Wenminga, b , WU Yia , LIU Chenjia , YAN Xiaobinga , ZHENG Shukaia, b

(a. College of Electronic and Informational Engineering; b. Research Center for Computational Materials and Device Simulations, Hebei University, Baodi ng 071000, China)

Abstract:To explore the influence mechanism of CeO2 system with S impurities, through S atoms replacing O atoms, the first principle based on the density function theory was used to set up the CeO2-xSx model with different concentrations under the equal condition. The crystal structure of CeO2 was optimized. The geometry structure, band structure, density of states and optical properties of the system were calculated and analyzed.The results show that the lattice of CeO2 distorts after S doping. The doping of S makes the valence band and conduction band move to the direction of low energy. With the increase of the doping concentration, the forbidden band width increases first and then decreases. The doping introduces three levels of impurities in the forbidden band, and results in a different degree of red-shift in the absorption edge of doped CeO2. With the increase of doping concentration, the absorption of visible light is enhanced, and the absorption of ultraviolet light is weakened.

Keywords: first principle; S doped; impurity level; optical property

中图分类号:TG146.4        文献标志码:A

文章编号:1008-5548(2016)02-0089-05

DOI:10.13732/j.issn.1008-5548.2016.02.021

收稿日期:2015-05-14, 修回日期:2015-07-04,在线出版时间:2016-04-25。

基金项目:国家自然科学基金项目,编号:61306098;国家留学基金项目,编号:2014-3012;国家级大学生创新训练项目,编号:201410075002。

第一作者简介:张明举(1989—),男,硕士研究生,研究方向为材料计算。E-mail: zmj202@126.com。

通信作者简介:郑树凯(1974—),男,博士,副教授,研究方向为材料学。E-mail: zhshk@126.com。