Se掺杂对单层MoS2电子能带结构和光吸收性质的影响

doi:10.3866/PKU.WHXB201609201

物理化学学报 >> 2016, Vol. 32 >> Issue (12): 2905-2912.doi: 10.3866/PKU.WHXB201609201

Se掺杂对单层MoS₂电子能带结构和光吸收性质的影响

李刚,陈敏强,赵世雄,李朋伟,胡杰,桑胜波,侯静静*()

太原理工大学信息工程学院,新型传感器和智能控制系统教育部重点实验室微纳系统研究中心,太原030024

收稿日期:2016-06-07 发布日期:2016-11-30
通讯作者: 侯静静 E-mail:sangshengbo@tyut.edu.cn
基金资助:
国家自然科学基金(61674113，51622507，61471255);山西省自然科学基金(2014011019-1，20141001021-2，2016011040);山西省回国留学人员科研项目(2013-036);山西省人社厅留学人员择优资助项目([2013]251);人社部留学人员择优资助项目([2014]240);和山西省高校科技创新研究项目(2016138)

Effect of Se Doping on the Electronic Band Structure and Optical Absorption Properties of Single Layer MoS₂

Gang LI,Min-Qiang CHEN,Shi-Xiong ZHAO,Peng-Wei LI,Jie HU,Sheng-Bo SANG,Jing-Jing HOU*()

MicroNano System Research Center, Key Lab of Advanced Transducers and Intelligent Control System Ministry of Education & College of Information Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China

Received:2016-06-07 Published:2016-11-30
Contact: Jing-Jing HOU E-mail:sangshengbo@tyut.edu.cn
Supported by:
The project was supported by the National Natural Science Foundation of China(61674113，51622507，61471255);Natural Science Foundation ofShanxi Province, China(2014011019-1，20141001021-2，2016011040);Research Project Supported by Shanxi Scholarship Council, China(2013-036);Fund Program for the Scientific Activities of Selected Returned Overseas Professionals in Shanxi Province, China([2013]251);TechnologyFoundation for Selected Overseas Chinese Scholar, Ministry of Personnel of China([2014]240);and Scientific and Technologial InnovationPrograms of Higher Education Institutions in Shanxi Province, China(2016138)

摘要/Abstract

摘要：

基于密度泛函理论的第一性原理方法，计算了Se掺杂单层MoS₂能带结构和光吸特性，并分析了对其光解水性质的影响。结果表明：本征单层MoS₂为直接带隙结构，禁带宽度为1.740 eV，导带底电位在H⁺/H₂还原势之上0.430 eV，价带顶电位在O₂/H₂O的氧化势之下0.080 eV，具有可见光催化分解水的能力，但氧化和还原能力不均衡，导致单层MoS₂作为光催化剂分解水的效率不高。通过Se掺杂计算发现，单层MoS₂的禁带宽度变为1.727 eV，相应的光吸收谱变化幅度几乎不变，且体系的形成能较低，表明其热力学稳定性良好。然而，导带底电位调整到H⁺/H₂还原势之上0.253 eV，价带顶电位处于O₂/H₂O的氧化势之下0.244 eV，平衡了氧化与还原能力，单层MoS₂可见光催化分解水的效率得到提高。

关键词: 单层MoS₂, 掺杂, 光解水, 第一性原理

Abstract:

Based on the first principles method of density functional theory, the band structure and optical absorption properties of single-layered MoS₂ doped with Se were calculated. Additionally, its effect on the properties of water splitting was analyzed. The calculations showed that the intrinsic MoS₂ monolayer has a direct band gap structure with a value of 1.740 eV. The bottom edge of the conduction band was 0.43 eV above the reduction potential of H⁺/H₂, while the top edge of the valence band was only 0.08 eV below the oxidation potential of O₂/H₂O. The results indicated that the intrinsic MoS₂ monolayer has the potential for the photocatalytic decomposition of water when exposed to visible light. However, as the values of the oxidation and reduction processes were not balanced, the water splitting efficiency of a single-layer MoS₂ photocatalyst would be low. When the MoS₂ layer was doped with Se the band gap decreased to 1.727 eV, while the corresponding optical absorption spectrum was almost unchanged, and the formation energy of the system was relatively low. These results indicated that single-layered MoS₂ should be thermally stabile following doping with Se. Significantly, the bottom edge of the conduction band decreased to 0.253 eV above reduction potential of H⁺/H₂, while the top edge of the valence band increased to 0.244 eV below the oxidation potential of O₂/H₂O. Thus, the oxidation and reduction processes were balanced, and the water splitting efficiency of single-layered MoS₂ should be greatly improved when exposed to visible light.

Key words: Single layer MoS₂, Doping, Photocatalytic splitting of water, First principles

MSC2000:

O641

李刚,陈敏强,赵世雄,李朋伟,胡杰,桑胜波,侯静静. Se掺杂对单层MoS₂电子能带结构和光吸收性质的影响[J]. 物理化学学报, 2016, 32(12): 2905-2912.

Gang LI,Min-Qiang CHEN,Shi-Xiong ZHAO,Peng-Wei LI,Jie HU,Sheng-Bo SANG,Jing-Jing HOU. Effect of Se Doping on the Electronic Band Structure and Optical Absorption Properties of Single Layer MoS₂[J]. Acta Phys. -Chim. Sin., 2016, 32(12): 2905-2912.

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Se掺杂对单层MoS₂电子能带结构和光吸收性质的影响

Effect of Se Doping on the Electronic Band Structure and Optical Absorption Properties of Single Layer MoS₂

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