摘要
本文采用第一性原理方法,研究了Al-S、Al-2S共掺SnO2的能带结构、态密度以及Mulliken布局。研究结果表明,Al-S共掺时,态密度向低能区方向移动,费米面附近出现深杂质能级,起复合中心的作用,主要由S的3p态贡献;Al-2S共掺时,态密度向低能方向移动程度更高,费米能级附近形成浅施主能级,能级距离导带底更近,S的3p态贡献更大。Al-S共掺会打破SnO2电子平衡状态,导致电荷密度重新分布。
Using the first-principles theory,band structures,electronic density of states and Mulliken populations of Al-S and Al-2S co-doped SnO2 systems were calculated.The results show that the density of state of Al-S co-doped SnO2 systems moves to the low energy region and a deep impurity level composed of S 3p orbits is introduced to the Fermi line,which acts as a composite center.Comparing with the Al-S co-doped SnO2,in Al-2S co-doped SnO2 systems,the density of state moves more toward the low energy region and the Fermi energy level as the shallow donor level is closer to the conduction band bottom,S 3p orbits make a greater contribution.The redistribution of SnO2 charge is due to the role of Al-S,Al-2S co-doped.
作者
于淼
YU Miao(School of Physics and Electronic Engineering, Mudanjiang Normal University, Mudanjiang 157011, China)
出处
《硅酸盐通报》
CAS
北大核心
2020年第6期1985-1988,共4页
Bulletin of the Chinese Ceramic Society
作者简介
于淼(1987-),女,讲师,主要从事第一性原理计算方面的研究,E-mail:yumiao777@163.com。
