| 引用本文格式: Xue Li-Li,Gao Jing,Zhao Li-Jin,Wang Fang,Wang Wei,Zhang Yi-Ming. The NO Gas Sensitivity of Monolayer h-MoS2 Modified by Rare Earth X (X=La, Ce, Pr, Nd) [J]. J. At. Mol. Phys., 2024, 41(3): 031003 (in Chinese) [薛丽丽,高静,赵丽瑾,王芳,王伟,张一鸣. 稀土X (X=La、Ce、Pr、Nd)修饰单层h-MoS2的NO气敏性 [J]. 原子与分子物理学报, 2024, 41(3): 031003] |
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| 稀土X (X=La、Ce、Pr、Nd)修饰单层h-MoS2的NO气敏性 |
| The NO Gas Sensitivity of Monolayer h-MoS2 Modified by Rare Earth X (X=La, Ce, Pr, Nd) |
| 摘要点击 126 全文点击 9 投稿时间：2022-09-03 修订日期：2022-09-14 |
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| DOI编号
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| 中文关键词
单层h-MoS2 第一性原理 气敏性 吸附能 功函数 |
| 英文关键词
monolayer h-MoS2 first principle gas sensitivity adsorption energy work function |
| 基金项目
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| 中文摘要
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| 为提高h-MoS2对NO的气敏性，采用第一性原理研究了X(X=La、Ce、Pr和Nd)对h-MoS2的稳定性、吸附特性、功函数和伏安特性的影响。研究结果表明：X(X=La、Ce、Pr和Nd)取代Mo原子后得到的形成能均为负，说明掺杂体系容易形成且稳定存在。同时X掺杂后的h-MoS2布居数相比于未掺杂前的大，也说明掺杂有利于体系稳定。NO吸附在La、Ce原子顶部位置的吸附能为-1.215eV、-1.225eV，吸附距离分别为2.475 Å、2.854 Å，具有明显的化学吸附特征。同时Hirshfeld转移电荷分别为0.213e和0.325e，具有明显的受体特征，提高了气敏性。La和Ce掺杂后能明显改变功函数的大小，也说明La和Ce能提高h-MoS2对NO的气敏性。施加电场后能有效提高Pr掺杂体系的吸附强度，增大Hirshfeld转移电荷，对功函数的改变最大，所以电场对Pr掺杂体系的影响非常明显。通过分析掺杂体系的伏安特性曲线，La、Ce两掺杂体系的电流分别由0增大到5.3μA和4.8μA，而Pr、Nd两掺杂体系的电流分别由0增大到2.2μA和1.2μA，所以La、Ce掺杂对于体系敏感性的影响比较明显。 |
| 英文摘要
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| In order to improve the NO gas sensitivity of h-MoS2, the effects of X (X = La, Ce, Pr, Nd) on the stability, adsorption characteristics, work function and V-I Characteristics of h- MoS2 were studied by first principles. The results reveal that the formation energies of Mo substituted by X (X = La, Ce, Pr, Nd) are all negative, indicating that the doping system is easy to form and stable. Simultaneously, the Mulliken population of h-MoS2 after X doping is larger than that before doping, which also indicates that doping is conducive to the stability of the system. The adsorption energies of NO on the top of La and Ce are -1.215ev, -1.225ev, and the adsorption distances are 2.475 Å, 2.854 Å respectively, which has obvious chemical adsorption characteristics. In the meantime, Hirshfeld charges are 0.213e and 0.325e, respectively, which has obvious receptor characteristics and improves gas sensitivity. La and Ce doping can obviously change work function, which also indicates that La and Ce can improve the NO gas sensitivity of h-MoS2. The electric field can effectively improve the adsorption strength of Pr doping system, increase the Hirshfeld charge, and change the work function. Therefore, the effect of electric field on Pr doping system is obvious. By analyzing the V-I curves of the doping systems, the currents of La and Ce doping systems increase from 0 to 5.3 μA and 4.8 μA, respectively. However, the currents of Pr and Nd doping systems increase from 0 to 2.2μA and 1.2 μA, respectively. Therefore, the influence of La and Ce doping on the sensitivity of the system is obvious. |
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