| Cr和W掺杂的单层MoS2电子结构的第一性原理研究 |
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| 引用本文： | 吴木生,徐波*,刘刚,欧阳楚英. Cr和W掺杂的单层MoS2电子结构的第一性原理研究[J]. 物理学报, 2013, 62(3): 37103-037103. DOI: 10.7498/aps.62.037103 |
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| 作者姓名： | 吴木生 徐波* 刘刚 欧阳楚英 |
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| 作者单位： | 江西师范大学物理与通信电子学院, 南昌 330022 |
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| 基金项目： | 国家自然科学基金(批准号: 10904054)、江西省自然科学基金(批准号: 2009GQW008, 2010GZW0028)、江西省光电子与通信重点实验室(江西师范大学)和江西师范大学青年英才培育资助计划资助的课题. |
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| 摘 要： | 采用密度泛函理论框架下的第一性原理平面波赝势方法, 研究了Cr和W掺杂对单层二硫化钼(MoS2)晶体的电子结构性质的影响. 计算结果表明: 当掺杂浓度较高时, W对MoS2的能带结构几乎没有影响, 而Cr的掺杂则影响很大, 表现为能带由直接带隙变为间接带隙, 且禁带宽度减小. 通过进一步分析, 得出应力的产生是导致Cr掺杂的MoS2电子结构变化的最直接的原因.
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| 关 键 词： | 二硫化钼 掺杂 电子结构 第一性原理 |
| 收稿时间： | 2012-08-07 |
First-principles study on the electronic structures of Cr- and W-doped single-layer MoS2 |
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| Wu Mu-Sheng,Xu Bo,Liu Gang,Ouyang Chu-Ying. First-principles study on the electronic structures of Cr- and W-doped single-layer MoS2[J]. Acta Physica Sinica, 2013, 62(3): 37103-037103. DOI: 10.7498/aps.62.037103 |
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| Authors: | Wu Mu-Sheng Xu Bo Liu Gang Ouyang Chu-Ying |
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| Affiliation: | College of Physics and Communication Electronics, Jiangxi Normal University, Nanchang 330022, China |
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| Abstract: | We study the electronic properties of Cr- and W-doped single-layer MoS2 using an ab initio method according to the density functional theory. Our calculated results show the energy band structures of MoS2 are significantly affected by Cr doping, but not by W doping at a high doping concentration. The effects of Cr doping manifest as the transition of energy band structure from direct to indirect, and the decrease of band gap. Our further analysis reveals that strain is the direct reason for the change of electronic structure in the Cr-doped MoS2. |
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| Keywords: | MoS2 doping electronic structure abinitio |
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