摘要
利用第一性原理密度泛函理论计算了CdMoO_(4)的结构特征、化学键特征、能带结构、电子态密度、电子轨道、介电常数、复折射率、光吸收光谱、价带和导带边位置.结果表明,CdMoO_(4)晶胞基本结构单元CdO_(8)十二面体发生扭曲,导致CdMoO_(4)晶格畸变和内极化电场产生,这非常有利于光生载流子的分离.Mo与O原子之间主要以共价键形式存在,而Cd与O原子之间主要以离子键形式存在.此外,CdMoO_(4)为带隙2.34 eV间接带隙半导体光催化材料,上价带主要由O 2p和Mo 4d轨道组成,导带主要由Mo 4d,Cd 5s,O 2p轨道构成.本研究揭示了CdMoO_(4)光催化材料的主要活性反应物种和光催化反应物理机制,可为光催化技术发展提供理论支持和参考.
In this paper,the structural characteristics,band structures,density of states,orbitals,dielectric function,complex refractive index,absorption spectra and position of valance and conduction band edge of CdMoO_(4) were calculated by first-principle density functional theory.The calculated results indicate that the distortion of CdO 8 dodecahedron units results in the formation of internal electric field in the crystal structure of CdMoO_(4),which is beneficial for the efficient separation and diffusion of photogenerated charge carriers.The Mo O chemical bonds are mainly due to the covalent interaction,but the Cd O chemical bonds principally indicate the ionic feature.In addition,CdMoO_(4) was an indirect band gap about 2.34 eV.The upper valence bands mainly consist of O 2p and Mo 4d states,and the conduction band is mainly composed by Mo 4d,Cd 5s,O 2p states.This investigation can provide the further understanding for the main active species and photocatalytic mechanism of CdMoO_(4),which can afford some necessary theoretical support and reference value for the development of photocatalytic technique.
作者
杨婉茹
贾宏伟
刘卓
王栋林
赵磊
张金锋
代凯
公丕锋
Yang Wanru;Jia Hongwei;Liu Zhuo;Wang Donglin;Zhao Lei;Zhang Jinfeng;Dai Kai;Gong Pifeng(School of Physics and Electronic Information,Huaibei Normal University,Huaibei 235000,China;School of Information,Huaibei Normal University,Huaibei 235000,China)
出处
《宁夏大学学报（自然科学版）》
CAS
2021年第1期34-38,共5页
Journal of Ningxia University(Natural Science Edition)
基金
国家自然科学基金资助项目(51973078)
安徽省高校自然科学基金重点资助项目(KJ2018A0679)
淮北师范大学示范教研室建设项目(jys19082)
国家级大学生创新创业训练项目(202010373041)
安徽省级教学团队(2019jxtd062)。
关键词
光催化
电子结构
第一性原理
密度泛函理论
photocatalysis
electronic structure
first-principles
density functional theory
