| 元素掺杂对二维Ga2O2电子性质的影响 |
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| 引用本文： | 邵立,谭雪卿,李艳,耶红刚. 元素掺杂对二维Ga2O2电子性质的影响[J]. 吉林大学学报(理学版), 2022, 60(2): 445-449. DOI: 10.13413/j.cnki.jdxblxb.2021287 |
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| 作者姓名： | 邵立 谭雪卿 李艳 耶红刚 |
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| 作者单位： | 1. 郑州航空工业管理学院 材料学院, 郑州 450015; 2. 西安交通大学 应用物理系, 西安 710049 |
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| 基金项目： | 国家自然科学基金;河南省重点研发与推广专项(科技攻关)基金 |
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| 摘 要： | 基于密度泛函理论的VASP(Vienna ab-initio simulation package)软件包计算5种金属和非金属掺杂对二维Ga2O2晶体结构和电子性质的影响. 结果表明： 掺杂B,C,Mg,Si,P元素可使晶体结构发生改变, 并改变掺杂体系的电子性质; 与本征Ga2O2晶体相比, 这几种掺杂元素体系的带隙均减小, 这是由于掺杂原子与近邻原子间电荷重新分布所致.
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| 关 键 词： | 密度泛函理论 掺杂 能带结构 态密度 |
| 收稿时间： | 2021-07-29 |
Effect of Elements Doping on Electronic Properties of Two-Dimensional Ga2 O2 |
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| SHAO Li,TAN Xueqing,LI Yan,YE Honggang. Effect of Elements Doping on Electronic Properties of Two-Dimensional Ga2 O2[J]. Journal of Jilin University: Sci Ed, 2022, 60(2): 445-449. DOI: 10.13413/j.cnki.jdxblxb.2021287 |
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| Authors: | SHAO Li TAN Xueqing LI Yan YE Honggang |
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| Affiliation: | 1. College of Materials, Zhengzhou University of Aeronautics, Zhengzhou 450015, China;
2. Department of Applied Physics, Xi’an Jiaotong University, Xi’an 710049, China
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| Abstract: | The VASP (Vienna ab-initio simulation package) software package based on density functional theory was used to calculate the effect of five metal and non-metal doping on the crystal structure and electronic properties of two-dimensional Ga2O2. The results show that the doping of B,C,Mg,Si and P can change the crystal structure and electronic properties of Ga2O2. Compared with the intrinsic Ga2O2 crystal, the band gaps of these doping systems are all decrease, which is due to the charge redistribution between the doped atom and the adjacent atom. |
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| Keywords: | density functional theory (DFT) doping energy band structure density of state (DOS) |
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