Ce/N共掺ZnO的电子结构和光学性质的理论研究
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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Zn_5O_7Ce_3N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 Zn_5O_7Ce_3N is the most excellent representative.
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 Zn_5O_7Ce_3N is the most excellent representative.
引文
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