Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons

doi:10.1088/1674-1056/ab69ec

中国物理B ›› 2020, Vol. 29 ›› Issue (3): 37302-037302.doi: 10.1088/1674-1056/ab69ec

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons

Huakai Xu(许华慨), Gang Ouyang(欧阳钢)

Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Key Laboratory for Matter Microstructure and Function of Hunan Province, Synergetic Innovation Center for Quantum Effects and Applications(SICQEA), Hunan Normal University, Changsha 410081, China

收稿日期:2019-12-10 修回日期:2020-01-07 出版日期:2020-03-05 发布日期:2020-03-05
通讯作者: Gang Ouyang E-mail:gangouy@hunnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574080 and 91833302).

Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons

Huakai Xu(许华慨), Gang Ouyang(欧阳钢)

Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Key Laboratory for Matter Microstructure and Function of Hunan Province, Synergetic Innovation Center for Quantum Effects and Applications(SICQEA), Hunan Normal University, Changsha 410081, China

Received:2019-12-10 Revised:2020-01-07 Online:2020-03-05 Published:2020-03-05
Contact: Gang Ouyang E-mail:gangouy@hunnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574080 and 91833302).

摘要/Abstract

摘要： We investigate the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons (APNRs) containing atomic vacancies with different distributions and concentrations using ab initio density functional calculations. It is found that the atomic vacancies are easier to form and detain at the edge region rather than a random distribution through analyzing formation energy and diffusion barrier. The highly local defect states are generated at the vicinity of the Fermi level, and emerge a deep-to-shallow transformation as the width increases after introducing vacancies in APNRs. Moreover, the electrical transport of APNRs with vacancies is enhanced compared to that of the perfect counterparts. Our results provide a theoretical guidance for the further research and applications of PNRs through defect engineering.

关键词: density-functional theory, defect engineering, armchair phosphorene nanoribbon, non-equilibrium Green', s function

Abstract: We investigate the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons (APNRs) containing atomic vacancies with different distributions and concentrations using ab initio density functional calculations. It is found that the atomic vacancies are easier to form and detain at the edge region rather than a random distribution through analyzing formation energy and diffusion barrier. The highly local defect states are generated at the vicinity of the Fermi level, and emerge a deep-to-shallow transformation as the width increases after introducing vacancies in APNRs. Moreover, the electrical transport of APNRs with vacancies is enhanced compared to that of the perfect counterparts. Our results provide a theoretical guidance for the further research and applications of PNRs through defect engineering.

Key words: density-functional theory, defect engineering, armchair phosphorene nanoribbon, non-equilibrium Green', s function

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.23.-b (Electronic transport in mesoscopic systems)

许华慨, 欧阳钢. Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons[J]. 中国物理B, 2020, 29(3): 37302-037302.

Huakai Xu(许华慨), Gang Ouyang(欧阳钢). Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons[J]. Chin. Phys. B, 2020, 29(3): 37302-037302.

参考文献 47

[1]	Woomer A H, Farnsworth T W, Hu J, Wells R A, Donley C L and Warren S C 2015 ACS Nano 9 8869 doi: 10.1021/acsnano.5b02599
[2]	Li L, Yu Y, Ye G J, Ge Q, Ou X, Wu H, Feng D, Chen X H and Zhang Y 2014 Nat. Nanotechnol. 9 372 doi: 10.1038/nnano.2014.35
[3]	Xia F N, Wang H and Jia Y C 2014 Nat. Commun. 5 4458 doi: 10.1038/ncomms5458
[4]	Liang L, Wang J, Lin W, Sumpter B G, Meunier V and Pan M 2014 Nano Lett. 14 6400 doi: 10.1021/nl502892t
[5]	Buscema M, Groenendijk D J, Blanter S I, Steele G A, van der Zant H S J and Castellanos-Gomez A 2014 Nano Lett. 14 3347 doi: 10.1021/nl5008085
[6]	Priydarshi A, Chauhan Y S, Bhowmick S and Agarwal A 2018 Phys. Rev. B 97 115434 doi: 10.1103/PhysRevB.97.115434
[7]	Kumar P, Bhadoria B S, Kumar S, Bhowmick S, Chauhan Y S and Agarwal A 2016 Phys. Rev. B 93 195428 doi: 10.1103/PhysRevB.93.195428
[8]	Lei W, Liu G, Zhang J and Liu M 2017 Chem. Soc. Rev. 46 3492 doi: 10.1039/C7CS00021A
[9]	Zhang P, Wang J and Duan X M 2016 Chin. Phys. B 25 037302 doi: 10.1088/1674-1056/25/3/037302
[10]	Zhang Z and Ouyang G 2018 ACS Appl. Energy Mater. 1 5675
[11]	Nourbakhsh Z and Asgari R 2016 Phys. Rev. B 94 035437 doi: 10.1103/PhysRevB.94.035437
[12]	Pang J, Bachmatiuk A, Yin Y, Trzebicka B, Zhao L, Fu L, Mendes R G, Gemming T, Liu Z and Rummeli M H 2018 Adv. Energy Mater. 8 1702093 doi: 10.1002/aenm.201702093
[13]	Li X, Wang X, Zhang L, Lee S and Dai H 2008 Science 319 1229 doi: 10.1126/science.1150878
[14]	Vierimaa V, Krasheninnikov A V and Komsa H P 2016 Nanoscale 8 7949 doi: 10.1039/C6NR00179C
[15]	Wu Q, Shen L, Yang M, Cai Y, Huang Z and Feng Y P 2015 Phys. Rev. B 92 035436 doi: 10.1103/PhysRevB.92.035436
[16]	Yagmurcukardes M, Peeters F M, Senger R T and Sahin H 2016 Appl. Phys. Rev. 3 041302 doi: 10.1063/1.4966963
[17]	Li Y, Zhou Z, Zhang S and Chen Z 2008 J. Am. Chem. Soc. 130 16739 doi: 10.1021/ja805545x
[18]	Watts M C, Picco L, Russell-Pavier F S, Cullen P L, Miller T S, Bartus S P, Payton O D, Skipper N T, Tileli V and Howard C A 2019 Nature 568 216 doi: 10.1038/s41586-019-1074-x
[19]	Maity A, Singh A, Sen P, Kibey A, Kshirsagar A and Kanhere D G 2016 Phys. Rev. B 94 075422 doi: 10.1103/PhysRevB.94.075422
[20]	Zhang J, Liu H J, Cheng L, Wei J, Liang J H, Fan D D, Shi J, Tang X F and Zhang Q J 2015 Sci. Rep. 4 6452 doi: 10.1038/srep06452
[21]	Fan Z Q, Sun W Y, Jiang X W, Luo J W and Li S S 2017 Org. Electron. 44 20 doi: 10.1016/j.orgel.2017.02.002
[22]	Liu Y, Bo M, Yang X, Zhang P, Sun C Q and HuangY 2017 Phys. Chem. Chem. Phys. 19 5304 doi: 10.1039/C6CP08011A
[23]	Li W, Zhang G and Zhang Y W 2014 J. Phys. Chem. C 118 22368 doi: 10.1021/jp506996a
[24]	Dong M M, Wang Z Q, Zhang G P, Wang C K and Fu X X 2019 Phys. Chem. Chem. Phys. 21 4879 doi: 10.1039/C9CP00072K
[25]	Liao C W, Zhao Y P and Ouyang G 2018 ACS Omega 3 14641 doi: 10.1021/acsomega.8b01767
[26]	Poljak M and Suligoj T 2018 IEEE Trans. Electron. Dev. 65 290 doi: 10.1109/TED.2017.2771345
[27]	Farooq M U, Hashmi A and Hong J 2015 ACS Appl. Mater. Inter. 714423
[28]	Guo C, Wang T, Xia C and Liu Y 2017 Sci. Rep. 7 12799 doi: 10.1038/s41598-017-13212-7
[29]	Si C, Choe D, Xie W, Wang H, Sun Z, Bang J and Zhang S 2019 Nano Lett. 19 3612 doi: 10.1021/acs.nanolett.9b00613
[30]	Wang Y, Pham A, Li S and Yi J 2016 J. Phys. Chem. C 120 9773 doi: 10.1021/acs.jpcc.6b00981
[31]	Srivastava P, Hembram K P, Mizuseki H, Lee K R, Han S S and Kim S 2015 J. Phys. Chem. C 119 6530 doi: 10.1021/jp5110938
[32]	Chintalapati S, Lei S, Xiong Q and Yuan P F 2015 Appl. Phys. Lett. 107 072401 doi: 10.1063/1.4928754
[33]	Sha Z D, Pei Q X, Zhang Y Y and Zhang Y W 2016 Nanotechnology 27 315704 doi: 10.1088/0957-4484/27/31/315704
[34]	Riffle J V, Flynn C, Laurent B S, Ayotte C A, Caputo C A and Hollen S M 2018 J. Appl. Phys. 123 044301 doi: 10.1063/1.5016988
[35]	Hu W and Yang J 2015 J. Phys. Chem. C 119 20474 doi: 10.1021/acs.jpcc.5b06077
[36]	Cai Y, Ke Q, Zhang G, Yakobson B and Zhang Y 2016 J. Am. Chem. Soc. 138 10199 doi: 10.1021/jacs.6b04926
[37]	Gaberle J and Shluger A L 2018 Nanoscale 10 19536 doi: 10.1039/C8NR06640J
[38]	Xie F, Fan Z, Zhang X, Liu J, Wang H, Liu K, Yu J and Long M 2017 Org. Electron. 42 21 doi: 10.1016/j.orgel.2016.12.020
[39]	Yuan S, Rudenko A N and Katsnelson M I 2015 Phys. Rev. B 91 115436 doi: 10.1103/PhysRevB.91.115436
[40]	Poljak M and Suligoj T 2016 Nano Res. 9 1723 doi: 10.1007/s12274-016-1066-1
[41]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169 doi: 10.1103/PhysRevB.54.11169
[42]	Naemi Z, Tafreshi M J, Salami N and Shokri A 2019 J. Mater. Sci. 54 7728 doi: 10.1007/s10853-019-03400-3
[43]	Sheppard D, Xiao P, Chemelewski W, Johnson D D and Henkelman G 2012 J. Chem. Phys. 136 074103 doi: 10.1063/1.3684549
[44]	Buttiker M, Imry Y, Landauer R and Pinhas S 1985 Phys. Rev. B 31 6207 doi: 10.1103/PhysRevB.31.6207
[45]	Qiao J, Kong X, Hu Z X, Yang F and Ji W 2014 Nat. Commun. 5 4475 doi: 10.1038/ncomms5475
[46]	Das P M, Danda G and Cupo A et al. 2016 ACS Nano 10 5687 doi: 10.1021/acsnano.6b02435
[47]	Li L L and Peeters F M 2018 Phys. Rev. B 97 075414 doi: 10.1103/PhysRevB.97.075414

Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons

Defect engineering on the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons

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