摘要
采用基于密度泛函理论的第一性原理计算方法,研究了Co掺杂β-Ga_(2)O_(3)体系的电学性质和转变能级.研究发现,Co原子代替Ga原子后会导致电子结构发生显著变化.利用杂化泛函(HSE06)计算了体系的能带结构,发现随着Co掺杂浓度增加,β-Ga_(2)O_(3)禁带宽度逐渐减小,增加化合物对光的吸收,增强它们的光学性能和载流子输运能力.在β-Ga_(2)O_(3)体系的四面体格位掺入Co原子,将引入了4.00μ的磁矩,磁矩主要来源于Co原子.通过对电子局域函数的分析,可知,Ga,Co和O原子之间是共价键和离子键共同结合.在富镓的条件下,1×3×2超胞模型下,Co掺杂会形成浅受主杂质能级.
The electrical properties and transition energy levels of Co-doped β-Ga_(2)O_(3) system were studied by using the first-principles calculation based on density functional theory.It was found that Co atom replacing Ga atom can make a significant change of electronic structure.The band structure of the system was calculated by hybrid functional(HSE06),and it was found that as the Co-doped concentration increases,the band gap of β-Ga_(2)O_(3) gradually decreases,which lead to the increase for light absorption and the enhancements of their optical properties and carrier transport capacity.Co atom incorporated into the tetrahedral position of β-Ga_(2)O_(3) is induced a magnetic moment of 4.00μB,which is mainly derived from the Co atom.From the electron localization function,it can be demonstrated that compounds are composed of covalent and ionic bonds between Ga,Co and O atoms.Under gallium-rich condition,the shallow defect level is formed by Co doping in 1×3×2 supercell.
作者
孟婷
赵二俊
刘雨欣
MENG Ting;ZHAO Er-Jun;LIU Yu-Xin(College of Science,Inner Mongolia University of Technology,Hohhot 010051,China)
出处
《原子与分子物理学报》
CAS
北大核心
2023年第2期181-188,共8页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11805105)
省级大学生创新创业训练计划项目(S202110128021)。
