本征缺陷对β-Ga_(2)O_(3)光催化性质影响的第一性原理研究  

First-principles study on the effect of intrinsic defects on photocatalytic properties ofβ-Ga_(2)O_(3)

作　　者：张静林[1] 李家印 张龙 杨莲红[2] 朱应涛[2] ZHANG Jing-Lin;LI Jia-Yin;ZHANG Long;YANG Lian-Hong;ZHU Ying-Tao(Department of Computer Engineering,Changji University,Changji 831100,China;Department of Physics,Changji University,Changji 831100,China)

机构地区：[1]昌吉学院计算机工程系,昌吉831100 [2]昌吉学院物理系,昌吉831100

出　　处：《原子与分子物理学报》2022年第3期22-29,共8页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区自然科学基金(2017D01C002)。

摘　　要：运用第一性原理杂化泛函研究了本征缺陷(O空位和Ga空位)对于β-Ga_(2)O_(3)的几何结构和电子性质的影响.计算结构表明:杂化泛函B3LPY能很好的描述β-Ga_(2)O_(3)的几何结构和电子结构,能与实验符合.含O缺陷的形成能在富氧和贫氧下分别为4.04和0.92 eV,优于含Ga缺陷的体系.空位缺陷的出现对于理想Ga_(2)O_(3)的晶格参数影响不显著,只是在O空位体系中,空位附近Ga-O键长有0.1A变化.含空位缺陷的体系的禁带中都有缺陷能级的出现,含Ga和O空位缺陷的Ga_(2)O_(3)的光跃迁能分别为1.93 eV(β自旋)和2.92 eV,有很明显的光吸收的拓展,从理论上解释了Ga_(2)O_(3)作为光催化材料的潜在应用.The effects of intrinsic defects(O vacancy and Ga vacancy)on the geometric structure and electronic properties ofβ-Ga_(2)O_(3)were investigated by first principles hybrid functional method.The calculated results show that the hybrid functional B3 LYP can describe the geometrical and electronic structure ofβ-Ga_(2)O_(3)well,which are in good agreement with the experimental values.The formation energies of O vacancy inβ-Ga_(2)O_(3)are 4.04 and 0.92 eV under oxygen rich and oxygen poor conditions,respectively,which is more energetical favorable than Ga vacancy system.The formation of vacancies has no significant effect on the lattice parameters of pristine Ga_(2)O_(3),and the Ga-O bond length adjacent to the vacancy changes by 0.1A in the O vacancy system.The optical transition energies of Ga_(2)O_(3)with Ga and O vacancy defects are 1.93 eV(βspin)and 2.92 eV,respectively,showing an obvious expansion of optical absorption region,which provides a theoretical explanation for the potential application of Ga_(2)O_(3)as a photocatalytic material.

关 键 词：Beta Ga_(2)O_(3) B3LPY 本征缺陷 第一性原理 光催化 

分 类 号：O474[理学—半导体物理]