| Mg掺杂GaN结构及电子结构的理论研究 |
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| 引用本文： | 王海燕,李旭升,李丹,姚彦文.Mg掺杂GaN结构及电子结构的理论研究[J].四川大学学报(自然科学版),2017,54(5):997-1000. |
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| 作者姓名： | 王海燕 李旭升 李丹 姚彦文 |
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| 作者单位： | 河南理工大学材料科学与工程学院,河南理工大学材料科学与工程学院,攀枝花学院材料工程学院,攀枝花学院材料工程学院 |
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| 基金项目： | 国家自然科学基金,其它 |
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| 摘 要： | 采用基于密度泛函理论的赝势平面波方法研究了金属元素Mg掺杂GaN的结构及电子结构性质.计算金属Mg分别替换Ga和N原子后体系的结合能,得到Mg原子更容易替换Ga原子,与他人的结果一致.掺杂后晶格常数a和c反而略有增大,并且高压下的情况是类似的.Mg掺杂后GaN电子结构显示掺杂使得GaN带隙略有增加,压强从0增加到20GPa,掺杂前后带隙值分别增大约39.1%和38.4%.
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| 关 键 词： | 掺杂 高压 带隙 第一性原理 |
| 收稿时间： | 2017/6/15 0:00:00 |
| 修稿时间： | 2017/7/20 0:00:00 |
Theoretical study on structure and electronic structure of GaN with Mg doped |
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| WANG Hai-Yan,LI Xu-Sheng,LI Dan and YAO Yan-Wen.Theoretical study on structure and electronic structure of GaN with Mg doped[J].Journal of Sichuan University (Natural Science Edition),2017,54(5):997-1000. |
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| Authors: | WANG Hai-Yan LI Xu-Sheng LI Dan and YAO Yan-Wen |
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| Institution: | School of Materials Science and Engineering, Henan Polytechnic University |
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| Abstract: | The structure and electronic structure properties of GaN doped with Mg are studied by plane-wave pseudopotential density functional theory method. By calculating the binding energy of systems with Mg replacing the Ga and N atoms respectively, it is easier for Mg atoms to replace the Ga atoms, which is consistent with the results of others. The lattice constants a and c are slightly increased after doping, and the case under high pressure is similar. With the pressure increasing from 0 GPa to 20 GPa, the band gaps of the GaN and the doped-GaN increase by about 39.1% and 38.4%, respectively. |
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| Keywords: | Doping High pressure Band gap First principle |
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