摘要
采用密度泛函理论计算了纯ZnO体系,N/Ce单掺ZnO体系和N与不同浓度Ce共掺体系的晶体结构、电子结构和光学性质.计算结果表明N和Ce共掺杂ZnO体系比单掺体系具有更低的杂质形成能,因而更加容易制备.Ce和N共掺使体系的禁带宽度变窄、吸收光谱发生红移、在可见光区域的吸收谱系数增大、静介电常数变大,这说明Ce,N杂质的掺入提升体系的光催化性能和对电荷的束缚能力,并且Zn5O7Ce3N体系性能最优.
Density functional theory is applied to calculate the crystal structure,electronic structure and optical properties of pure ZnO,N-doped ZnO,Ce-doped ZnO,and Ce/N codoped ZnO systems.The results show that Ce/N co-doped ZnO systems have lower impurity formation energy than single doped system,thus they are easier to prepare.The co-doping of Ce and N leads to narrowing of band gap,red shift of absorption spectrum,increasing absorption coefficient in visible region and the static dielectric constant.This indicates that the incorporation of Ce and N impurities can enhance the photocatalytic performance and ability to bind to electric charges of ZnO,and Zn5O7Ce3N is the most excellent representative.
作者
赵璨
刘丹枫
刘桂安
雷博程
夏桐
黄以能
张丽丽
ZHAO Can;LIU Dan-feng;LIU Gui-an;LEI Bo-cheng;XIA Tong;HUANG Yi-neng;ZHANG Li-li(Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,College of Physical Science and Technology,Yili Normal University,Yining 835000,China;School of Physics,National Lab of Solid State Microstructures,Nanjing University,Nanjing 210093,China)
出处
《分子科学学报》
CAS
北大核心
2019年第3期222-228,共7页
Journal of Molecular Science
基金
新疆维吾尔自治区十三五重点学科开放课题(XJZDXK-PHY-201806)
关键词
ZNO
密度泛函理论
电子结构
形成能
态密度
光学性质
ZnO
density functional theory
electron structure
formation energy
density of states
optical property
