| Mg-N阴阳离子共掺杂SnO2的第一性原理研究 |
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| 引用本文： | 何海英,冯秋浴,陈宇,杨至灏.Mg-N阴阳离子共掺杂SnO2的第一性原理研究[J].人工晶体学报,2020,49(2):234-238. |
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| 作者姓名： | 何海英 冯秋浴 陈宇 杨至灏 |
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| 作者单位： | 佛山科学技术学院材料科学与能源工程学院, 佛山 528000;广东省柔性电子材料和印刷电子技术工程研究中心,佛山 528000;佛山科学技术学院材料科学与能源工程学院, 佛山 528000 |
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| 基金项目： | 国家自然科学基金(11747090)。 |
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| 摘 要： | 基于密度泛函理论,利用第一性原理计算Mg-N阴阳离子双受主共掺杂SnO2的电子结构、电荷密度分布和缺陷形成能.Mg、N分别取代SnO2晶体中的Sn和O,掺杂浓度分别为4.17at;、2.08at;,Mg-N键之间的共价性明显高于Sn-O键,富氧条件下,Mg-N共掺杂的缺陷形成能为2.67 eV,有利于进行有效的受主替代掺杂.Mg单受主掺杂SnO2时,增加了带隙宽度,费米能级进入价带,Mg-N共掺杂SnO2时,带隙窄化,表现出明显的p型导电类型.
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| 关 键 词： | SnO2 Mg-N共掺杂 第一性原理 电子结构 |
First-principles Study on Mg-N Cation-anion Co-doped SnO2 |
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| HE Haiying,FENG Qiuyu,CHEN Yu,YANG Zhihao.First-principles Study on Mg-N Cation-anion Co-doped SnO2[J].Journal of Synthetic Crystals,2020,49(2):234-238. |
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| Authors: | HE Haiying FENG Qiuyu CHEN Yu YANG Zhihao |
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| Affiliation: | (School of Materials Science and Energy Engineering,Foshan University,Foshan 528000,China;Guangdong Flexible Electronic Materials and Printed Electronic Engineering Technology Research Center,Foshan 528000,China) |
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| Abstract: | Based on the density functional theory,the electronic structure,charge density and defect formation energy of Mg-N anion-cation co-doped SnO2 were calculated by first-principles principle.Replaced Sn and O with Mg and N in SnO2,respectively,with doping concentrations of 4.17at% and 2.08at%,the covalency between Mg-N is significantly higher than that of Sn-O.Under oxygen-rich conditions,the formation energy of Mg-N co-doped SnO2 is 2.67 eV,which can be effectively substituted by the acceptor.The band gap increases when Mg doped SnO2,and the Fermi level enters the valence band,but the band gap is narrowed with Mg-N co-doped SnO2,and shows a p-type conductivity. |
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| Keywords: | SnO2 Mg-N co-doped first-principle electronic structure |
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