Effects of La, Ce and Nd doping on the electronic structure of monolayer MoS2

Lei Tian-Min; Wu Sheng-Bao; Zhang Yu-Ming; Guo Hui; Chen De-Lin; Zhang Zhi-Yong

doi:10.7498/aps.63.067301

Abstract

To study the effect of rare earth element doping on the electronic structure of monolayer MoS2, the lattice parameters, band structures, density of states, and electron density differences of La, Ce and Nd doped and intrinsic monolayer MoS2 are calculated, respectively, using first-principles density functional theory based on the plane wave pseudopotential method in this paper. Calculations indicate that variations of bond length near La impurity are maximum, but they are the minimum near Nd impurity. Analysis points out that lattice distortion in doped monolayer of MoS2 is relative to the magnitude of the covalent radius of doping atom. Analysis of band structure shows that La, Ce and Nd doping can induce three, six and four energy levels, respectively, in the forbidden band of MoS2, and that the properties of impurity levels are analyzed. Rare earth doped monolayer MoS2 make change in electron distribution through the analysis of electron density difference, and especially, the existence of f electrons can induce the electron density difference to exhibit a physical image with a great contrast.

Keywords:

Authors and contacts

1.
School of Advanced Materials and Nanotechnology, Xidian University, Xi’an 710071, China;
2.
School of Microelectronics, Xidian University, Xi’an 710071, China;
3.
School of Information Technology, Northwest University, Xi’an 710069, China
Funds: Project supported by the National Science and Technology Major Project of the Ministry of Science and Technology of China (Grant No. 2011ZX02707).

References

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2]	Geim A K 2009 Science 324 1530
[3]	Geim A K, Novoselov K S 2007 Nat. Mater. 6 183
[4]	Neto A H C, Guinea F, Peres N M R, Novoselov K S, Geim A K 2009 Rev. Mod. Phys. 81 109
[5]	Bonaccorso F, Sun Z, Hasan T, Ferrari A C 2010 Nat. Photon. 4 611
[6]	Mak K F, Lee C, Hone J, Shan J, Heinz T F 2010 Phys. Rev. Lett. 105 136805
[7]	Liu K K, Zhang W J, Lee Y H, Lin Y C, Chang M T, Su C Y, Chang C S, Li H, Shi Y M, Zhang H, Lai C S, Li L J 2012 Nano Lett. 12 1538
[8]	Ellis J K, Lucero M J, Scuseria G E 2011 Appl. Phys. Lett. 99 261908
[9]	Kadantsev E S, Hawrylak P 2012 Sol. Stat. Commun. 152 909
[10]	Eda G, Yamaguchi H, Voiry D, Fujita T, Chen M, Chhowalla M 2011 Nano Lett. 11 5111
[11]	Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C, Galli G, Wang F 2010 Nano Lett. 10 1271
[12]	Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 PNAS 102 10451
[13]	Zeng Z Y, Yin Z Y, Huang X, Li H, He Q, Lu G, Boey F, Zhang H 2011 Angew. Chem. Int. Ed. 50 11093
[14]	Coleman J N, Lotya M, O’Neill A 2011 Science 331 568
[15]	Lee Y H, Zhang X Q, Zhang W J, Chang M T, Lin C T, Chang K D, Yu Y C, Wang J T W, Chang C S, Li L J, Lin T W 2012 Adv. Mater. 24 2320
[16]	Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotech. 6 147
[17]	Radisavljevic B, Whitwick M B, Kis A 2011 ACS Nano 5 9934
[18]	Yoon Y, Ganapathi K, Salahuddin S 2011 Nano Lett. 11 3768
[19]	Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H 2012 ACS Nano 6 74
[20]	Tsai D S, Lien D H, Tsai M L, Su S H, Chen K M, Ke J J, Yu Y C, Li L J, He J H 2014 IEEE J. Select. Top. Quant. Elect. 20 3800206
[21]	Myoung N, Seo K, Lee S J, Ihm G 2013 ACS Nano 7 7021
[22]	Zheng J, Zhang H, Dong S H, Liu Y P, Nai C T, Shin H S, Jeong H Y, Liu B, Loh K P 2014 Nat. Commun. (in press)
[23]	Dankert A, Langouche L, Mutta V K, Dash S P 2013 ACS Nano 8 476
[24]	Dong H M 2013 Acta Phys. Sin. 62 206101 (in Chinese) [董海明 2013 物理学报 62 206101]
[25]	Kan M, Wang J Y, Li X W, Zhang S H, Li Y W, Kawazoe Y, Sun Q, Jena P 2014 J. Phys. Chem. C (in press)
[26]	Tiwari C, Sharma R, Sharma Y 2012 Proceedings of the 57th Dae Solid State Physics Symposium Mumbai, India, December 3–7, 2012 p852
[27]	Wu M S, Xu B, Liu G, Ouyang C Y 2013 Acta Phys. Sin. 62 037103 (in Chinese) [吴木生, 徐波, 刘刚, 欧阳楚英 2013 物理学报 62 037103]
[28]	Cao J, Cui L, Pan J 2013 Acta Phys. Sin. 62 187102 (in Chinese) [曹娟, 崔磊, 潘靖 2013 物理学报 62 187102]
[29]	Dar A, Majid A 2013 J. Appl. Phys. 114 123703
[30]	Li H L, Zhang Z, L Y B, Huang J Z, Zhang Y, Liu R X 2013 Acta Phys. Sin. 62 047101 (in Chinese) [李泓霖, 张仲, 吕英波, 黄金昭, 张英, 刘如喜 2013 物理学报 62 047101]
[31]	Li Q Q, Hao Q Y, Li Y, Liu G D 2013 Acta Phys. Sin. 62 017103 (in Chinese) [李倩倩, 郝秋艳, 李英, 刘国栋 2013 物理学报 62 017103]
[32]	Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864
[33]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[34]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[35]	Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233
[36]	Li Y, Zhou Z, Zhang S, Chen Z 2008 J. Am. Chem. Soc. 130 16739

Cited By

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2]	Geim A K 2009 Science 324 1530
[3]	Geim A K, Novoselov K S 2007 Nat. Mater. 6 183
[4]	Neto A H C, Guinea F, Peres N M R, Novoselov K S, Geim A K 2009 Rev. Mod. Phys. 81 109
[5]	Bonaccorso F, Sun Z, Hasan T, Ferrari A C 2010 Nat. Photon. 4 611
[6]	Mak K F, Lee C, Hone J, Shan J, Heinz T F 2010 Phys. Rev. Lett. 105 136805
[7]	Liu K K, Zhang W J, Lee Y H, Lin Y C, Chang M T, Su C Y, Chang C S, Li H, Shi Y M, Zhang H, Lai C S, Li L J 2012 Nano Lett. 12 1538
[8]	Ellis J K, Lucero M J, Scuseria G E 2011 Appl. Phys. Lett. 99 261908
[9]	Kadantsev E S, Hawrylak P 2012 Sol. Stat. Commun. 152 909
[10]	Eda G, Yamaguchi H, Voiry D, Fujita T, Chen M, Chhowalla M 2011 Nano Lett. 11 5111
[11]	Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C, Galli G, Wang F 2010 Nano Lett. 10 1271
[12]	Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 PNAS 102 10451
[13]	Zeng Z Y, Yin Z Y, Huang X, Li H, He Q, Lu G, Boey F, Zhang H 2011 Angew. Chem. Int. Ed. 50 11093
[14]	Coleman J N, Lotya M, O’Neill A 2011 Science 331 568
[15]	Lee Y H, Zhang X Q, Zhang W J, Chang M T, Lin C T, Chang K D, Yu Y C, Wang J T W, Chang C S, Li L J, Lin T W 2012 Adv. Mater. 24 2320
[16]	Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotech. 6 147
[17]	Radisavljevic B, Whitwick M B, Kis A 2011 ACS Nano 5 9934
[18]	Yoon Y, Ganapathi K, Salahuddin S 2011 Nano Lett. 11 3768
[19]	Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H 2012 ACS Nano 6 74
[20]	Tsai D S, Lien D H, Tsai M L, Su S H, Chen K M, Ke J J, Yu Y C, Li L J, He J H 2014 IEEE J. Select. Top. Quant. Elect. 20 3800206
[21]	Myoung N, Seo K, Lee S J, Ihm G 2013 ACS Nano 7 7021
[22]	Zheng J, Zhang H, Dong S H, Liu Y P, Nai C T, Shin H S, Jeong H Y, Liu B, Loh K P 2014 Nat. Commun. (in press)
[23]	Dankert A, Langouche L, Mutta V K, Dash S P 2013 ACS Nano 8 476
[24]	Dong H M 2013 Acta Phys. Sin. 62 206101 (in Chinese) [董海明 2013 物理学报 62 206101]
[25]	Kan M, Wang J Y, Li X W, Zhang S H, Li Y W, Kawazoe Y, Sun Q, Jena P 2014 J. Phys. Chem. C (in press)
[26]	Tiwari C, Sharma R, Sharma Y 2012 Proceedings of the 57th Dae Solid State Physics Symposium Mumbai, India, December 3–7, 2012 p852
[27]	Wu M S, Xu B, Liu G, Ouyang C Y 2013 Acta Phys. Sin. 62 037103 (in Chinese) [吴木生, 徐波, 刘刚, 欧阳楚英 2013 物理学报 62 037103]
[28]	Cao J, Cui L, Pan J 2013 Acta Phys. Sin. 62 187102 (in Chinese) [曹娟, 崔磊, 潘靖 2013 物理学报 62 187102]
[29]	Dar A, Majid A 2013 J. Appl. Phys. 114 123703
[30]	Li H L, Zhang Z, L Y B, Huang J Z, Zhang Y, Liu R X 2013 Acta Phys. Sin. 62 047101 (in Chinese) [李泓霖, 张仲, 吕英波, 黄金昭, 张英, 刘如喜 2013 物理学报 62 047101]
[31]	Li Q Q, Hao Q Y, Li Y, Liu G D 2013 Acta Phys. Sin. 62 017103 (in Chinese) [李倩倩, 郝秋艳, 李英, 刘国栋 2013 物理学报 62 017103]
[32]	Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864
[33]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[34]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[35]	Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233
[36]	Li Y, Zhou Z, Zhang S, Chen Z 2008 J. Am. Chem. Soc. 130 16739

[1]	Lin Hong-Bin, Lin Chun, Chen Yue, Zhong Ke-Hua, Zhang Jian-Min, Xu Gui-Gui, Huang Zhi-Gao. First-principles study of effect of Mg doping on structural stability and electronic structure of LiCoO₂ cathode material. Acta Physica Sinica, 2021, 70(13): 138201. doi: 10.7498/aps.70.20210064
[2]	Liu Kai-Long, Peng Dong-Sheng. Effects of photoelectric properties of monolayer MoS₂ under tensile strain. Acta Physica Sinica, 2021, 70(21): 217101. doi: 10.7498/aps.70.20210816
[3]	Chen Guo-Xiang, Fan Xiao-Bo, Li Si-Qi, Zhang Jian-Min. First-principles study of magnetic properties of alkali metals and alkaline earth metals doped two-dimensional GaN materials. Acta Physica Sinica, 2019, 68(23): 237303. doi: 10.7498/aps.68.20191246
[4]	Ding Chao, Li Wei^1\2\3, Liu Ju-Yan, Wang Lin-Lin, Cai Yun, Pan Pei-Feng. First principle study of electronic structure of Sb, S Co-doped SnO2. Acta Physica Sinica, 2018, 67(21): 213102. doi: 10.7498/aps.67.20181228
[5]	Zhang Xin-Cheng, Liao Wen-Hu, Zuo Min. Electronic structure and spin/valley transport properties of monolayer MoS2 under the irradiation of the off-resonant circularly polarized light. Acta Physica Sinica, 2018, 67(10): 107101. doi: 10.7498/aps.67.20180213
[6]	Wei Yang, Ma Xin-Guo, Zhu Lin, He Hua, Huang Chu-Yun. Interfacial cohesive interaction and band modulation of two-dimensional MoS2/graphene heterostructure. Acta Physica Sinica, 2017, 66(8): 087101. doi: 10.7498/aps.66.087101
[7]	Zhang Li-Yong, Fang Liang, Peng Xiang-Yang. First-principles study on multiphase property and phase transition of monolayer MoS2. Acta Physica Sinica, 2016, 65(12): 127101. doi: 10.7498/aps.65.127101
[8]	Zhao Bai-Qiang, Zhang Yun, Qiu Xiao-Yan, Wang Xue-Wei. First-principles study on the electronic structures and optical properties of Cu, Fe doped LiNbO_3 crystals. Acta Physica Sinica, 2016, 65(1): 014212. doi: 10.7498/aps.65.014212
[9]	Xu Jing, Liang Jia-Qing, Li Hong-Ping, Li Chang-Sheng, Liu Xiao-Juan, Meng Jian. First-principles study on the electronic structure of Ti-doped NbSe2. Acta Physica Sinica, 2015, 64(20): 207101. doi: 10.7498/aps.64.207101
[10]	Zhang Li-Yong, Fang Liang, Peng Xiang-Yang. Tuning the electronic property of monolayer MoS2 adsorbed on metal Au substrate: a first-principles study. Acta Physica Sinica, 2015, 64(18): 187101. doi: 10.7498/aps.64.187101
[11]	Tan Xing-Yi, Wang Jia-Heng, Zhu Yi-Yi, Zuo An-You, Jin Ke-Xin. First-principles calculations of phosphorene doped with carbon, oxygen and sulfur. Acta Physica Sinica, 2014, 63(20): 207301. doi: 10.7498/aps.63.207301
[12]	Li Qian-Qian, Hao Qiu-Yan, Li Ying, Liu Guo-Dong. Theory study of rare earth (Ce, Pr) doped GaN in electronic structrue and optical property. Acta Physica Sinica, 2013, 62(1): 017103. doi: 10.7498/aps.62.017103
[13]	Zhou Ping, Wang Xin-Qiang, Zhou Mu, Xia Chuan-Hui, Shi Ling-Na, Hu Cheng-Hua. First-principles study of pressure induced phase transition, electronic structure and elastic properties of CdS. Acta Physica Sinica, 2013, 62(8): 087104. doi: 10.7498/aps.62.087104
[14]	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. Acta Physica Sinica, 2013, 62(3): 037103. doi: 10.7498/aps.62.037103
[15]	Li Cong, Hou Qing-Yu, Zhang Zhen-Duo, Zhao Chun-Wang, Zhang Bing. First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2. Acta Physica Sinica, 2012, 61(16): 167103. doi: 10.7498/aps.61.167103
[16]	Xia Zhong-Qiu, Li Rong-Ping. First principles study of rare earth doped in ZnTe used for CdTe solar cell back contact layer. Acta Physica Sinica, 2012, 61(1): 017108. doi: 10.7498/aps.61.017108
[17]	Wu Mu-Sheng, Xu Bo, Liu Gang, Ouyang Chu-Ying. The effect of strain on band structure of single-layer MoS2: an ab initio study. Acta Physica Sinica, 2012, 61(22): 227102. doi: 10.7498/aps.61.227102
[18]	Bi Yan-Jun, Guo Zhi-You, Sun Hui-Qing, Lin Zhu, Dong Yu-Cheng. The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study. Acta Physica Sinica, 2008, 57(12): 7800-7805. doi: 10.7498/aps.57.7800
[19]	Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Shen Yi-Bin, Chen Qing-Yun, Ding Ying-Chun, Zhu Wen-Jun. First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N. Acta Physica Sinica, 2007, 56(9): 5359-5365. doi: 10.7498/aps.56.5359
[20]	Pan Zhi-Jun, Zhang Lan-Ting, Wu Jian-Sheng. A first-principle study of electronic and geometrical structures of semiconducting β-FeSi2 with doping. Acta Physica Sinica, 2005, 54(11): 5308-5313. doi: 10.7498/aps.54.5308

Catalog

Vol. 63, Issue 6 - 2014-03-20

Metrics

Abstract views: 6666
PDF Downloads: 1905
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板