Electronic and optical properties of GaN-MoS2 heterostructure from first-principles calculations

doi:10.1088/1674-1056/28/8/086104

中国物理B ›› 2019, Vol. 28 ›› Issue (8): 86104-086104.doi: 10.1088/1674-1056/28/8/086104

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Electronic and optical properties of GaN-MoS₂ heterostructure from first-principles calculations

Dahua Ren(任达华), Xingyi Tan(谭兴毅), Teng Zhang(张腾), Yuan Zhang(张源)

School of Information Engineering, Hubei Minzu University, Enshi 445000, China

收稿日期:2019-04-15 修回日期:2019-05-31 出版日期:2019-08-05 发布日期:2019-08-05
通讯作者: Dahua Ren E-mail:rdh_perfect@163.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11864011), the Hubei Provincial Natural Science Foundation of China (Grant No. 2018CFB390), and the Doctoral Fund Project of Hubei Minzu University, China (Grant No. MY2017B015).

Electronic and optical properties of GaN-MoS₂ heterostructure from first-principles calculations

Dahua Ren(任达华), Xingyi Tan(谭兴毅), Teng Zhang(张腾), Yuan Zhang(张源)

School of Information Engineering, Hubei Minzu University, Enshi 445000, China

Received:2019-04-15 Revised:2019-05-31 Online:2019-08-05 Published:2019-08-05
Contact: Dahua Ren E-mail:rdh_perfect@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11864011), the Hubei Provincial Natural Science Foundation of China (Grant No. 2018CFB390), and the Doctoral Fund Project of Hubei Minzu University, China (Grant No. MY2017B015).

摘要/Abstract

摘要： Heterostructures (HSs) have attracted significant attention because of their interlayer van der Waals interactions. The electronic structures and optical properties of stacked GaN-MoS₂ HSs under strain have been explored in this work using density functional theory. The results indicate that the direct band gap (1.95 eV) of the GaN-MoS₂ HS is lower than the individual band gaps of both the GaN layer (3.48 eV) and the MoS₂ layer (2.03 eV) based on HSE06 hybrid functional calculations. Specifically, the GaN-MoS₂ HS is a typical type-Ⅱ band HS semiconductor that provides an effective approach to enhance the charge separation efficiency for improved photocatalytic degradation activity and water splitting efficiency. Under tensile or compressive strain, the direct band gap of the GaN-MoS₂ HS undergoes redshifts. Additionally, the GaN-MoS₂ HS maintains its direct band gap semiconductor behavior even when the tensile or compressive strain reaches 5% or -5%. Therefore, the results reported above can be used to expand the application of GaN-MoS₂ HSs to photovoltaic cells and photocatalysts.

关键词: GaN-MoS₂ heterostructure, electronic structures, optical properties, first-principles calculations

Abstract: Heterostructures (HSs) have attracted significant attention because of their interlayer van der Waals interactions. The electronic structures and optical properties of stacked GaN-MoS₂ HSs under strain have been explored in this work using density functional theory. The results indicate that the direct band gap (1.95 eV) of the GaN-MoS₂ HS is lower than the individual band gaps of both the GaN layer (3.48 eV) and the MoS₂ layer (2.03 eV) based on HSE06 hybrid functional calculations. Specifically, the GaN-MoS₂ HS is a typical type-Ⅱ band HS semiconductor that provides an effective approach to enhance the charge separation efficiency for improved photocatalytic degradation activity and water splitting efficiency. Under tensile or compressive strain, the direct band gap of the GaN-MoS₂ HS undergoes redshifts. Additionally, the GaN-MoS₂ HS maintains its direct band gap semiconductor behavior even when the tensile or compressive strain reaches 5% or -5%. Therefore, the results reported above can be used to expand the application of GaN-MoS₂ HSs to photovoltaic cells and photocatalysts.

Key words: GaN-MoS₂ heterostructure, electronic structures, optical properties, first-principles calculations

中图分类号: (III-V and II-VI semiconductors)

61.72.uj

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 74.78.Fk (Multilayers, superlattices, heterostructures)

任达华, 谭兴毅, 张腾, 张源. Electronic and optical properties of GaN-MoS₂ heterostructure from first-principles calculations[J]. 中国物理B, 2019, 28(8): 86104-086104.

Dahua Ren(任达华), Xingyi Tan(谭兴毅), Teng Zhang(张腾), Yuan Zhang(张源). Electronic and optical properties of GaN-MoS₂ heterostructure from first-principles calculations[J]. Chin. Phys. B, 2019, 28(8): 86104-086104.

参考文献 38

[1]	Geim A and Grigorieva I 2013 Nature 499 419 doi: 10.1038/nature12385
[2]	Chhowalla M, Liu Z and Zhang H 2015 Chem. Soc. Rev. 44 2584 doi: 10.1039/C5CS90037A
[3]	Selvaraj R, Kalimuthu K R and Kalimuthu V 2019 Mater. Lett. 245 183 doi: 10.1016/j.matlet.2019.03.007
[4]	Fang H, Battaglia C, Carraro C, Nemsak S, Ozdol B, Kang J S, Bechtel H A, Desai S B, Kronast F and Unal A A 2014 Proc. Natl. Acad. Sci. USA 111 6198 doi: 10.1073/pnas.1405435111
[5]	Zhang P, Wang J and Duan X M 2016 Chin. Phys. B 25 037302 doi: 10.1088/1674-1056/25/3/037302
[6]	Zhang X W, He D W, He J Q, Zhao S Q, Hao S C, Wang Y S and Yi L X 2017 Chin. Phys. B 26 097202 doi: 10.1088/1674-1056/26/9/097202
[7]	Hou M C, Xie G and Sheng K 2019 Chin. Phys. B 28 037302 doi: 10.1088/1674-1056/28/3/037302
[8]	Massicotte M, Schmidt P, Vialla F, Schädler K G, Reserbat Plantey A, Watanabe K, Taniguchi T, Tielrooij K J and Koppens F H L 2016 Nat. Nanotechnol. 11 42 doi: 10.1038/nnano.2015.227
[9]	Lee C H, Lee G H, van der Zande A M, Chen W, Li Y, Han M, Cui X, Arefe G, Nuckolls C, Heinz T F, Guo J, Hone J and Kim P 2014 Nat. Nanotechnol. 9 676 doi: 10.1038/nnano.2014.150
[10]	Britnell L, Gorbachev R V, Jalil R, Belle B D, Schedin F, Mishchenko A, Georgiou T, Katsnelson M I, Eaves L, Morozov S V, Peres N M R, Leist J, Geim A K, Novoselov K S and Ponomarenko L A 2012 Science 335 947 doi: 10.1126/science.1218461
[11]	Yu Z L, Ma Q R, Liu B, Zhao Y Q, Wang L Z, Zhou H and Cai M Q 2017 J. Phys. D: Apll. Phys. 50 465101 doi: 10.1088/1361-6463/aa8bea
[12]	Wu L J, Zhao Y Q, Chen C W, Wang L Z, Liu B and Cai M Q 2016 Chin. Phys. B 25 107202 doi: 10.1088/1674-1056/25/10/107202
[13]	Zhao Y Q, Ma Q R, Liu B, Yu Z L, Yang J L and Cai M Q 2018 Nanoscale 10 8677 doi: 10.1039/C8NR00997J
[14]	Wang H, Yuan H, Sae S H, Li Y and Cui Y 2015 Chem. Soc. Rev. 44 2664 doi: 10.1039/C4CS00287C
[15]	Rodin A S, Carvalho A, Castro Neto A H 2014 Phys. Rev. Lett. 112 176801 doi: 10.1103/PhysRevLett.112.176801
[16]	Miwa J A, Dendzik M, Gronborg S S, Bianchi M, Lauritsen J V, Hofmann P and Ulstrup S 2015 ACS Nano 9 6502 doi: 10.1021/acsnano.5b02345
[17]	He Y M, Yang Y, Zhang Z H, Gong Y J, Zhou W, Hu Z L, Ye G L, Zhang X, Bianco E, Lei S D, Jin Z H, Zou X L, Yang Y C, Zhang Y, Xie E Q, Lou J, Yakobson B, Vajtai R, Li B and Ajayan P 2016 Nano Lett. 16 3314 doi: 10.1021/acs.nanolett.6b00932
[18]	Dingle R, Sell D D, Stokowski S E and Ilegems M 1971 Phys. Rev. B 4 1211 doi: 10.1103/PhysRevB.4.1211
[19]	Al Balushi Z Y, Wang K, Ghosh R K, ViláR A, Eichfeld S M, Caldwell J D, Qin X, Lin Y C, DeSario P A, Stone G, Subramanian S, Paul D F, Wallace R M, Datta S, Redwing J M and Robinson J A 2016 Nat. Mater. 15 1166 doi: 10.1038/nmat4742
[20]	Sun M L, Chou J P, Ren Q Q, Zhao Y M, Yu J and Tang W C 2017 Appl. Phys. Lett. 110 173105 doi: 10.1063/1.4982690
[21]	Prete M S, Mosca Conte A, Gori P, Bechstedt F and Pulci O 2017 Appl. Phys. Lett. 110 012103 doi: 10.1063/1.4973753
[22]	Lucking M C, Xie W Y, Choe D H, West D, Lu T M and Zhang S B 2018 Phys. Rev. Lett. 120 086101 doi: 10.1103/PhysRevLett.120.086101
[23]	Zhang H, Meng F S and Wu Y B 2017 Solid State Commun. 250 18 doi: 10.1016/j.ssc.2016.11.011
[24]	Sanders N, Bayerl D, Shi G, Mengle K A and Kioupakis E 2017 Nano Lett. 17 7345 doi: 10.1021/acs.nanolett.7b03003
[25]	Sundaram R S, Engel M, Lombardo A, Krupke R, Ferrari A C, Avouris P and Steiner M 2013 Nano Lett. 13 1416 doi: 10.1021/nl400516a
[26]	Bernardi M, Palummo M and Grossman J C 2013 Nano Lett. 13 3664 doi: 10.1021/nl401544y
[27]	Perdew J P, Burke J P and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865
[28]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558 doi: 10.1103/PhysRevB.47.558
[29]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169 doi: 10.1103/PhysRevB.54.11169
[30]	Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15 doi: 10.1016/0927-0256(96)00008-0
[31]	Kohn W and Sham L 1965 Phys. Rev. 140 A1133
[32]	Blochl P E 1994 Phys. Rev. B 50 17953 doi: 10.1103/PhysRevB.50.17953
[33]	Tsoi S, Dev P, Friedman A L, Stine R, Robinson J R, Reinecke T L and Sheehan P E 2014 ACS Nano 8 12410 doi: 10.1021/nn5050905
[34]	Lee L, Murray E D, Kong L, Lundqvist B I and Langreth D C 2010 Phys. Rev. B 82 081101 doi: 10.1103/PhysRevB.82.081101
[35]	Gajdoš M, Hummer K, Kresse G, Furthmüller J and Bechstedt F 2006 Phys. Rev. B 73 045112 doi: 10.1103/PhysRevB.73.045112
[36]	Adler S L 1962 Phys. Rev. 126 413 doi: 10.1103/PhysRev.126.413
[37]	Wang Y J, Wang Q S, Zhan X Y, Wang F M, Safdar M and He J 2013 Nanoscale 5 8326 doi: 10.1039/c3nr01577g
[38]	Lo S S, Mirkovic T, Chuang C H, Burda C and Scholes G D 2011 Adv. Mater. 23 180 doi: 10.1002/adma.201002290

Electronic and optical properties of GaN-MoS₂ heterostructure from first-principles calculations

Electronic and optical properties of GaN-MoS₂ heterostructure from first-principles calculations

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