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.

参考文献

1	Ayari A. ; Cobas E. ; Ogundadegbe O. ; Fuhrer M. S. J. Appl. Phys. 2007, 101, 014507.
2	Paskach Y. J. ; Schrader G. L. ; McCarley R. E. J. Catal. 2002, 211, 285.
3	Muratore C. ; Voevodin A. A. Surf. Coat. Technol. 2006, 201, 4125.
4	Frame F. A., Osterloh, F. E. J. Phys. Chem. C 2010, 114, 10628.
5	Huang M. ; Cho K. J. Phys. Chem. C 2009, 113, 5238.
6	Homyonfer M. ; Alperson B. ; Rosenberg Y. J. Am. Chem. Soc. 1997, 119, 2693.
7	Rapport L. ; Bilik Y. ; Feldman Y. ; Homyonfer M. ; Cohen S.R. ; Tenne R. Nature 1997, 387, 791.
8	Radisavljevic B. ; Radenovic A. ; Brivio J. ; Giacometti V. ; Kis A. Nat. Nanotechnol 2011, 6, 147.
9	Dominko R. ; Arcon D. ; Mrzel A. ; Zorko A. ; Cevc P. ; Venturini P. ; Gaberscek M. ; Remskar M. ; Mihailovic D. Adv. Mater 2002, 14, 1531.
10	Kin F. ; Chang G. L. ; Tony F. H. Phys. Rev. Lett. 2010, 105, 136805.
11	Novoselov K. S. ; Jiang D. ; Schedin F. ; Booth T. ; Khotkevich V. V. ; Morozov S. V. ; Geim A. K. Proc. Natl. Acad. Sci. 2005, 102, 10451.
12	Kang J. ; Tongay S. ; Zhou J. ; Li J. ; Wu J. Q. Appl. Phys. Lett. 2013, 102, 012111.
13	Kibsgaard J. ; Chen Z. ; Reinecke B. N. ; Jaramillo T. F. Nat. Mater. 2012, 11, 963.
14	Huang C. J. ; Chen C. ; Zhang M.W. ; Lin L. H. ; Ye X. X. ; Lin S. ; Antonietti M. ; Wang X. C. Nat. Commun. 2015, 6, 7698.
15	Giordano F. ; Abate A. ; Baena J. P. C. ; Saliba M. ; Matsui T. ; Im S. H. ; Zakeeruddin S. M. ; Nazeeruddin M. K. ; Hagfeldt A. ; Gr?etzel M. Nat. Commun. 2016, 7, 10379.
16	Lu R. F. ; Li F. ; Salafranca J. ; Kan E. ; Xiao C. Y. ; Deng K. M. Phys. Chem. Chem. Phys 2014, 16, 4299.
17	Zhang J. ; Xu Q. ; Feng Z. C. ; Li M. J. ; Li C. Angew. Chem. Int. Ed. 2008, 47 (9), 1766.
18	Wang W. Z. ; Huang X.W. ; W S. ; Zhou Y. X. ; Wang L. J. ; Shi H. L. ; Liang Y. J. ; Zou B. Appl. Catal. B 2013, 134, 293.
19	Wang X. ; Xu Q. ; Li M. R. ; Shen S. ; Wang X. L. ; Wang Y.C. ; Feng Z. C. ; Shi J. Y. ; Han H. X. ; Li C. Angew. Chem. Int. Ed. 2012, 51 (52), 13089.
20	Li R. G. ; Zhang F. X. ; Wang D. E. ; Yang J. X. ; Li M. R. ; Zhu J. ; Han H. X. ; Li C. Nat. Commun. 2013, 4, 1432.
21	Chen S. S. ; Shen S. ; Liu G. J. ; Qi Y. ; Zhang F. X. ; Li C. Angew. Chem. Int. Ed. 2015, 54 (10), 3047.
22	Li R. G. ; Han H. X. ; Zhang F. X. ; Wang D. ; Li C. Energy. Environ. Sci. 2014, 7, 1369.
23	Chen S. S. ; Qi Y. ; Hisatomi T. ; Ding Q. ; Asai T. ; Li Z. ; Ma S. S. K. ; Zhang F. X. ; Domen K. ; Li C. Angew. Chem. Int. Ed. 2015, 54, 8498.
24	Zhang X. R. ; Meng Z. S. ; Rao D.W. ; Wang Y. H. ; Shi Q. ; Liu Y. Z. ; Wu H. P. ; Deng K. M. ; Liu H. Y. ; Lu R. F. Energy Environ. Sci. 2016, 9, 841.
25	Wang J. J. ; Guan Z. Y. ; Huang J. ; Li Q. X. ; Yang J. L. J. Mater. Chem. A 2014, 2 (21), 7960.
26	Xu M. ; Da P. M. ; Wu H. Y. ; Zhao D. Y. ; Zheng G. F. Nano Lett. 2012, 12, 1503.
27	Yuan J. H. ; Gao B. ; Wang W. ; Wang J. F. Acta Phys. -Chim. Sin. 2015, 31 (7), 1302.
27	袁俊辉; 高博; 汪文; 王嘉赋. 物理化学学报, 2015, 31 (7), 1302.
28	Guo L. ; Hu G. ; Zhang S. T. Acta Phys. -Chim. Sin. 2012, 28 (12), 2845.
28	郭雷; 胡舸; 张胜涛. 物理化学学报, 2012, 28 (12), 2845.
29	Wu M. S. ; Xu B. ; Liu G. ; Ouyang C. Y. Acta Phys. Sin. 2013, 62, 37103.
29	吴木生; 徐波; 刘刚; 欧阳楚英. 物理学报, 2013, 62, 37103.
30	Serpone N. J. Phys. Chem. B 2006, 110, 24287.
31	Ren X. P. ; Ma Q. ; Fan H. B. ; Pang L. Q. ; Zhang Y. X. ; Yao Y. ; Ren X. D. ; Liu S. Z. Chem. Commun. 2015, 51, 15997.
32	Kresse G. ; Hafner J. Phys. Rev. B 1993, 47, 558.
33	Blochl P. E. Phys. Rev. B 1994, 50, 17953.
34	Perdew J. P. ; Burke K. ; Ernzerhof M. Phys. Rev. Lett. 1996, 77, 3865.
35	Lin Q. ; Chen Y. X. ; Wu J. B. ; Kong Z. M. Acta Phys. Sin. 2011, 60 (9), 97103.
35	林琦; 陈余行; 吴建宝; 孔宗敏. 物理学报, 2011, 60 (9), 97103.
36	Wilson J. A. ; Yoffe A. D. Adv. Phys. 1969, 18, 193.
37	Li Y. F. ; Zhou Z. ; Zhang S. B. ; Chen Z. F. J. Am. Chem. Soc 2008, 130, 16739.
38	Kam K. K. ; Parkinson B. A. J. Phys. Chem. 1982, 86, 463.
39	Tang Z. R. ; Yin X. ; Zhang Y. H. ; Xu Y. J. Inorg. Chem. 2013, 52, 11758.
40	Qu Y. Q. ; Duan X. F. Chem. Soc. Rev. 2013, 42, 2568.
41	Kudo A. ; Miseki Y. Chem. Soc. Rev. 2009, 38, 253.
42	Li Y. G. ; Li Y. L. ; Araujo C. M. ; Luo W. ; Ahuja R. Catal. Sci. Technol. 2013, 3, 2214.
43	Yal??n Y. ; K?l?? M. ; ??nar Z. Appl. Catal. B: Environ. 2010, 99, 469.
44	Banisharif A. ; Khodadadi A. A. ; Mortazavi Y. ; Firooz A. A. ; Beheshtian J. ; Agah S. ; Menbari S. Appl. Catal. B 2015, 165, 209.
45	Yang Y. Q. ; Zhang R. R. ; Li J. B. ; Lin S. W. Nanoscale Res. Lett. 2014, 9, 46.
46	Yang K. S. ; Dai Y. ; Huang B. ; Whangbo M. H. Chem. Mater. 2008, 20, 6528.

[1]	吴明亮, 章烨晖, 付战照, 吕之阳, 李强, 王金兰. 原子尺度钴基氮碳催化剂对析氧反应的构效关系的研究[J]. 物理化学学报, 2023, 39(1): 2207007 -0 .
[2]	沈荣晨, 郝磊, 陈晴, 郑巧清, 张鹏, 李鑫. 高分散Co_0.2Ni_1.6Fe_0.2P助催化剂改性P掺杂g-C₃N₄纳米片高效光催化析氢的研究[J]. 物理化学学报, 2022, 38(7): 2110014 - .
[3]	杨越, 朱加伟, 王鹏彦, 刘海咪, 曾炜豪, 陈磊, 陈志祥, 木士春. 镶嵌于NH₂-MIL-125 (Ti)衍生氮掺多孔碳中的花状超细纳米TiO₂作为高活性和稳定性的锂离子电池负极材料[J]. 物理化学学报, 2022, 38(6): 2106002 - .
[4]	刘影, 刘晓放, 夏林, 黄超杰, 吴兆萱, 王慧, 孙予罕. 以类水滑石为前驱体的Cu/ZnO/Al₂O₃催化剂用于CO_x加氢合成甲醇：CO在反应混合物中的作用[J]. 物理化学学报, 2022, 38(3): 2002017 - .
[5]	黄小雄, 马英杰, 智林杰. 超薄氮掺杂碳纳米片负载单原子镍用于高效电催化还原二氧化碳[J]. 物理化学学报, 2022, 38(2): 2011050 - .
[6]	滕嘉楠, 许光月, 傅尧. CoMn@NC催化5-羟甲基糠醛常压氧化为2, 5-呋喃二甲酸二甲酯[J]. 物理化学学报, 2022, 38(10): 2204031 - .
[7]	程婷, 孙禄钊, 刘志荣, 丁峰, 刘忠范. 金属衬底在石墨烯化学气相沉积生长中的作用[J]. 物理化学学报, 2022, 38(1): 2012006 - .
[8]	马来鹏, 任文才, 成会明. 表面电荷转移掺杂石墨烯的研究进展[J]. 物理化学学报, 2022, 38(1): 2012080 - .
[9]	舒亚婕, 梁诗敏, 肖家勇, 涂志凌, 黄海保. 磷酸根修饰的Mn掺杂介孔TiO₂在VUV-PCO体系高效催化氧化甲苯性能[J]. 物理化学学报, 2021, 37(8): 2010001 - .
[10]	李亚文, 那广仁, 罗树林, 贺欣, 张立军. 全无机卤化铅钙钛矿的结构、热力学稳定性和电子性质[J]. 物理化学学报, 2021, 37(4): 2007015 - .
[11]	郑超, 刘阿强, 毕成浩, 田建军. SCN掺杂提高CsPbI₃胶体量子点的稳定性和光探测性能[J]. 物理化学学报, 2021, 37(4): 2007084 - .
[12]	纪军, 刘新, 黄浩, 蒋皓然, 段明君, 刘本玉, 崔鹏, 李英峰, 李美成. 钙钛矿同质结太阳电池研究进展[J]. 物理化学学报, 2021, 37(4): 2008095 - .
[13]	吕培梁, 高彩芸, 孙秀红, 孙明亮, 邵志鹏, 逄淑平. 基于易升华添加剂辅助合成纯相富铯CH(NH₂)₂)_xCs_1−xPbI₃钙钛矿[J]. 物理化学学报, 2021, 37(4): 2009036 - .
[14]	苏岳锋, 张其雨, 陈来, 包丽颖, 卢赟, 陈实, 吴锋. ZrO₂包覆高镍LiNi_0.8Co_0.1Mn_0.1O₂正极材料提高其循环稳定性的作用机理[J]. 物理化学学报, 2021, 37(3): 2005062 - .
[15]	金惠东, 熊力堃, 张想, 连跃彬, 陈思, 陆永涛, 邓昭, 彭扬. 含氮金属有机框架衍生的铜基催化剂电催化还原二氧化碳[J]. 物理化学学报, 2021, 37(11): 2006017 - .

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

RichHTML

PDF

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

推荐阅读 0