掺杂对MoS2吸附H2的电子结构影响EFFECT OF DOPING ON ELECTRONIC STRUCTURE OF MOS2 WITH H2 ADSORPTION
姜艳,刘贵立,王天爽,韩晶晶,王佼,沈杰
摘要(Abstract)：
本文应用Materials Studio软件对MoS_2分别进行了Si、O、N原子的替换掺杂，以探究掺杂和吸附对MoS_2材料的电子结构的影响。研究发现：稳定性由强到弱依次为：O-MoS2-H_2、MoS_2-H_2、N-MoS_2-H_2、Si-MoS_2-H_2,即O-MoS_2-H_2的形成能最低，为相对最稳定的结构；掺杂后体系的成键形式更有可能为离子键；吸附和掺杂均能影响MoS_2电子结构，MoS_2-H_2、O-MoS_2-H_2、Si-MoS_2-H_2能隙值处于0～2.0eV之间，体系表现为半导体性，N-MoS_2-H_2能隙值为0eV,体系表现为金属性；掺杂体系中总态密度主要是S、Mo态电子贡献，掺杂原子相比S、Mo态电子贡献很少，且O、N、Si态电子贡献程度依次降低。
关键词(KeyWords)： 掺杂;吸附;MoS_2;电子结构
基金项目(Foundation): 北京市科技一般项目(KM202010853001);; 辽宁省教育厅项目(LZGD2019003)
作者(Author): 姜艳,刘贵立,王天爽,韩晶晶,王佼,沈杰
参考文献(References)：
- [1] SU J,FENG L P,ZHENG X Q,et al.Promising Approach for High-Performance MoS2 Nanodevice:Doping the BN Buffer Layer to Eliminate the Schottky Barriers[J].ACS applied materials &interfaces,2017.
- [2] POULAMI H,MILON M,SAPTASREE B,et al.Ultra-small amorphous MoS2 decorated reduced graphene oxide for supercapacitor application[J].Journal of Materials Science &Technology,2020,40(5):196-203.
- [3] YU F F,HU M X,KANG F Y,et al.Flexible photodetector based on large-area few-layer MoS2[J].Progress in Natural Science:Materials International,2018,28(5):563-568.
- [4] KRANE N,LOTZE C,L?GER J M,et al.Electronic structure and luminescence of Quasi-Freestanding MoS2 nanopatches on Au(111)[J].Nano Letters,2016,16(8).
- [5] YI Y K,LIU Z C,PU Y,et al.MoS2 nanorods with inner caves through synchronous encapsulation of sulfur for high performance Li-S cathodes[J].Journal of Energy Chemistry,2020,45(6):18-24.
- [6] ZHOU Q S,FENG J R,PENG X W,et al.Porous carbon coupled with an interlaced MoP-MoS2 heterojunction hybrid for efficient hydrogen evolution reaction[J].Journal of Energy Chemistry,2020,45(6):45-51.
- [7] 李刚，陈敏强，赵世雄，等.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.LI G,CHEN M Q,ZHAO S X,et al.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.(in Chinese)
- [8] 雷天民，吴胜宝，张玉明，等.La,Ce,Nd掺杂对单层MoS2电子结构的影响[J].物理学报，2014,63(6):245-252.LEI T M,WU S B,ZHANG Y M,et al.Effects of La,Ce and Nd doping on the electronic structure of monolayer MoS2[J].Acta Phys.Sin.2014,63(6):245-252.(in Chinese)
- [9] 吴木生，徐波，刘刚，等.Cr和W掺杂的单层MoS_2电子结构的第一性原理研究[J].物理学报，2013,62(3):312-317.WU M S,XU B,LIU G,et al.First-principles study on the electronic structures of Cr- and W-doped single-layer MoS2[J].Acta Phys.Sin.2013,62(3):312-317.(in Chinese)
- [10] 陈敏强，李廷鱼，王开鹰，等.Nb掺杂浓度对单层MoS2电子能带结构的影响[J].固体电子学研究与进展，2017,37(5):316-322.CHEN M Q,LI T Y,WANG K Y,et al.Effect of Nb doping concentration on the electronic band structure of single layer MoS2[J].Research & Progress of SSE,2017,37(5):316-322.(in Chinese)
- [11] 张耀予，肖岗，王鹤，等.O、Se和Te掺杂对单层MoS2电子能带结构和光学性质的影响[J].人工晶体学报，2017,46(9):1665-1671.ZHANG Y Y,XIAO G,WANG H,et al.Effect of O,Se and Te Doping on the Electronic Band Structure and Optical Properties of Single Layer MoS2[J].Journal of Synthetic Crystals,2017,46(9):1665-1671.(in Chinese)
- [12] HE K L,POOLE C,MAK K F,et al.Experimental demonstration of continuous electronic structure tuning via strain in atomically thin MoS2[J].Nano letters,2013,13(6).
- [13] YU S S,ZHENG W T.Fundamental insights into the electronic structure of zigzag MoS2 nanoribbons[J].Physical Chemistry Chemical Physics:PCCP,2016,18(6).
- [14] 牛兴平，窦立璇.过渡金属原子掺杂对单层MoS2磁性的影响[J].原子与分子物理学报，2019,36(1):160-164.NIU X P,DOU L X.Effects oftransition metal doping on magnetic properties of monolayer MoS2[J].Journal of Atomic and Molecular Physics,2019,36(1):160-164.(in Chinese)
- [15] EUGENE W K K,CHENG H C,YAO K L,et al.Hydrogen adsorption on and diffusion through MoS2 monolayer:First-principles study[J].International Journal of Hydrogen Energy,2012,37(19).
- [16] 臧道俊.掺杂对单层MoS2气敏性能影响的第一性原理研究[D].镇江：江苏大学，2018.
- [17] 张昌华，余志强，廖红华.Te掺杂单层MoS2的电子结构与光电性质[J].发光学报，2014,35(7):785-790.ZHANG C H,YU Z Q,LIAO H H.Electronic structure and photoelectric properties of Te-doped single-layer MoS2[J].Chinese Journal of Luminescence,2014,35(7):785-790.(in Chinese)
- [18] ZHOU Q S,FENG J R,PENG X W,et al.Porous carbon coupled with an interlaced MoP-MoS2 heterojunction hybrid for efficient hydrogen evolution reaction[J].Journal of Energy Chemistry,2020,45(6):45-51.