Electronic properties and tunability in graphene/3D-InP mixed-dimensional van der Waals heterostructure

doi:10.1007/s11467-022-1224-8

Front. Phys.

2023, Vol. 18

Issue (2) : 23301 https://doi.org/10.1007/s11467-022-1224-8

RESEARCH ARTICLE

Electronic properties and tunability in graphene/3D-InP mixed-dimensional van der Waals heterostructure

Qingyun Zhou, Yusheng Hou(

), Tianshu Lai(

)

School of Physics, State Key Lab. of Optoelectronic Materials and Technologies, Sun Yat-Sen University, Guangzhou 510275, China

Download: PDF(5925 KB) HTML
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks

Abstract

InP solar cell is promising for space application due to its strong space radiation resistance and high power conversion efficient (PCE). Graphene/InP heterostructure solar cell is expected to have a higher PCE because strong near-infrared light can also be absorbed and converted additionally by graphene in this heterostructure. However, a low PCE was reported experimentally for Graphene/InP heterostructures. In this paper, electronic properties of graphene/InP heterostructures are calculated using density functional theory to understand the origin of the low PCE and propose possible improving ways. Our calculation results reveal that graphene contact with InP form a p-type Schottky heterostructure with a low Schottky barrier height (SBH). It is the low SBH that leads to the low PCE of graphene/InP heterostructure solar cells. A new heterostructure, graphene/insulating layer/InP solar cells, is proposed to raise SBH and PCE. Moreover, we also find that the opened bandgap of graphene and SBH in graphene/InP heterostructures can be tuned by exerting an electric field, which is useful for photodetector of graphene/InP heterostructures.

Keywords graphene InP(111) heterostructure density functional theory

Corresponding Author(s): Yusheng Hou,Tianshu Lai

Issue Date: 27 December 2022

Cite this article:

Qingyun Zhou,Yusheng Hou,Tianshu Lai. Electronic properties and tunability in graphene/3D-InP mixed-dimensional van der Waals heterostructure[J]. Front. Phys. , 2023, 18(2): 23301.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1224-8
https://academic.hep.com.cn/fop/EN/Y2023/V18/I2/23301

Fig.1 The top view of (a)

23 × 23

-graphene and (b)

2 × 2

-InP(111). (c) The top view of the graphene/InP heterostructure. Brown, pink, violet, and blue color circles represent the atoms of C, In, P, and H, respectively. The dash circle represents the position of vacancy.

Tab.1 Listed are the equilibrium interlayer distance d₀ (?), binding energy E_b of graphene/InP heterostructure, opened band gap E_g of graphene in the heterostructure, the work function W of InP slab and graphene, and Schottky barrier heights (Ф_p , Ф_n) of graphene/InP heterostructure.

Fig.2 Electronic localization functions (ELF) of graphene/InP heterostructure. (a) Configuration A, (b) configuration B and (c) configuration C. The top crystal structure is graphene, while the bottom is InP slab.

Fig.3 The band structure of (a) isolated

23 × 23

-supercell graphene and (b) InP slab, Projected band structures and projected density of states of graphene/InP heterostructure: configurations (c) A, (d) B, (e) C. In (c)?(e), red filled circle represents the band structure of graphene. The Fermi level is set to zero.

Fig.4 The charge density difference and corresponding planar-average electron density difference. (a) Configuration A, (b) configuration B, (c) configuration C. The isosurfaces of charge density are set to be 3 × 10^?4 ?^?3. The yellow color represents the charge accumulation, while the cyan color represents charge depletion.

Fig.5 The change of (a) opened band gap of graphene in graphene/InP, (b) Schottky barrier height and (c) band structure for the configuration A as a function of the external electric field. (d) Schematic structure of Graphene/Al₂O₃/InP heterostructure.

1	K. Geim A. . Graphene: Status and prospects. Science, 2009, 324(5934): 1530 https://doi.org/10.1126/science.1158877
2	Chen K. , N. Yogeesh M. , Huang Y. , Q. Zhang S. , He F. , H. Meng X. , Y. Fang S. , Sheehan N. , H. Tao T. , R. Bank S. , F. Lin J. , Akinwande D. , Sutter P. , S. Lai T. , G. Wang Y. . Non-destructive measurement of photoexcited carrier transport in graphene with ultrafast grating imaging technique. Carbon, 2016, 107: 233 https://doi.org/10.1016/j.carbon.2016.05.075
3	Bae S. , Kim H. , Lee Y. , Xu X. , S. Park J. , Zheng Y. , Balakrishnan J. , Lei T. , Ri Kim H. , I. Song Y. , J. Kim Y. , S. Kim K. , Özyilmaz B. , H. Ahn J. , H. Hong B. , Iijima S. . Roll-to-roll production of 30-inch graphene films for transparent electrodes. Nat. Nanotechnol., 2010, 5(8): 574 https://doi.org/10.1038/nnano.2010.132
4	A. Balandin A. , Ghosh S. , Z. Bao W. , Calizo I. , Teweldebrhan D. , Miao F. , N. Lau C. . Superior thermal conductivity of single-layer graphene. Nano Lett., 2008, 8(3): 902 https://doi.org/10.1021/nl0731872
5	K. Geim A. , S. Novoselov K. . The rise of graphene. Nat. Mater., 2007, 6(3): 183 https://doi.org/10.1038/nmat1849
6	Gui G. , Li J. , Zhong J. . Band structure engineering of graphene by strain: First-principles calculations. Phys. Rev. B, 2008, 78(7): 075435 https://doi.org/10.1103/PhysRevB.78.075435
7	B. Oostinga J. , B. Heersche H. , L. Liu X. , F. Morpurgo A. , M. K. Vandersypen L. . Gate-induced insulating state in bilayer graphene devices. Nat. Mater., 2008, 7(2): 151 https://doi.org/10.1038/nmat2082
8	B. Zhang D. , Hu Y. , X. Zhong H. , J. Yuan S. , Liu C. . Effects of out-of-plane strains and electric fields on the electronic structures of graphene/MTe (M = Al, B) heterostructures. Nanoscale, 2019, 11(29): 13800 https://doi.org/10.1039/C9NR04287C
9	Singh S. , Espejo C. , H. Romero A. . Structural, electronic, vibrational, and elastic properties of graphene/MoS2 bilayer heterostructures. Phys. Rev. B, 2018, 98(15): 155309 https://doi.org/10.1103/PhysRevB.98.155309
10	Zollner K. , Gmitra M. , Fabian J. . Heterostructures of graphene and hBN: Electronic, spin−orbit, and spin relaxation properties from first principles. Phys. Rev. B, 2019, 99(12): 125151 https://doi.org/10.1103/PhysRevB.99.125151
11	Gmitra M. , Kochan D. , Högl P. , Fabian J. . Trivial and inverted Dirac bands and the emergence of quantum spin Hall states in graphene on transition-metal dichalcogenides. Phys. Rev. B, 2016, 93(15): 155104 https://doi.org/10.1103/PhysRevB.93.155104
12	Hu X.-R. , Zheng J.-M. , Ren Z.-Y. . Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure: A first-principles investigation. Front. Phys., 2018, 13: 137302 https://doi.org/10.1007/s11467-017-0736-0
13	Zhang L. , Fan L. , Li Z. , Shi E. , M. Li X. , B. Li H. , Y. Ji C. , Jia Y. , Q. Wei J. , L. Wang K. , W. Zhu H. , H. Wu D. , Y. Cao A. . Graphene-CdSe nanobelt solar cells with tunable configurations. Nano Res., 2011, 4(9): 891 https://doi.org/10.1007/s12274-011-0145-6
14	J. Jie W. , G. Zheng F. , H. Hao J. . Graphene/gallium arsenide-based Schottky junction solar cells. Appl. Phys. Lett., 2013, 103(23): 233111 https://doi.org/10.1063/1.4839515
15	Y. Lan C. , Li C. , Wang S. , Y. He T. , F. Zhou Z. , P. Wei D. , Y. Guo H. , Yang H. , Liu Y. . Highly responsive and broadband photodetectors based on WS2−graphene van der Waals epitaxial heterostructures. J. Mater. Chem. C, 2017, 5(6): 1494 https://doi.org/10.1039/C6TC05037A
16	Pierucci D. , Henck H. , Avila J. , Balan A. , H. Naylor C. , Patriarche G. , J. Dappe Y. , G. Silly M. , Sirotti F. , T. C. Johnson A. , C. Asensio M. , Ouerghi A. . Band alignment and minigaps in monolayer MoS2−graphene van der Waals heterostructures. Nano Lett., 2016, 16(7): 4054 https://doi.org/10.1021/acs.nanolett.6b00609
17	A. Miwa J. , Dendzik M. , S. Gronborg S. , Bianchi M. , V. Lauritsen J. , Hofmann P. , Ulstrup S. . Van der Waals epitaxy of two-dimensional MoS2-graphene heterostructures in ultrahigh vacuum. ACS Nano, 2015, 9(6): 6502 https://doi.org/10.1021/acsnano.5b02345
18	Büch H. , Rossi A. , Forti S. , Convertino D. , Tozzini V. , Coletti C. . Superlubricity of epitaxial monolayer WS2 on graphene. Nano Res., 2018, 11(11): 5946 https://doi.org/10.1007/s12274-018-2108-7
19	L. Sun M. , P. Chou J. , Q. Ren Q. , M. Zhao Y. , Yu J. , C. Tang W. . Tunable Schottky barrier in van der Waals heterostructures of graphene and g-GaN. Appl. Phys. Lett., 2017, 110(17): 173105 https://doi.org/10.1063/1.4982690
20	Tongay S. , Lemaitre M. , Schumann T. , Berke K. , R. Appleton B. , Gila B. , F. Hebard A. . Graphene/GaN Schottky diodes: Stability at elevated temperatures. Appl. Phys. Lett., 2011, 99(10): 102102 https://doi.org/10.1063/1.3628315
21	P. Andrade D. , H. Miwa R. , P. Srivastava G. . Graphene and graphene nanoribbons on InAs(110) and Au/InAs(110) surfaces: An ab initio study. Phys. Rev. B, 2011, 84(16): 165322 https://doi.org/10.1103/PhysRevB.84.165322
22	J. Hong Y. , W. Yang J. , H. Lee W. , S. Ruoff R. , S. Kim K. , Fukui T. . Van der Waals epitaxial double heterostructure: InAs/single-layer graphene/InAs. Adv. Mater., 2013, 25(47): 6847 https://doi.org/10.1002/adma.201302312
23	Vurgaftman I. , R. Meyer J. , R. Ram-Mohan L. . Band parameters for III−V compound semiconductors and their alloys. J. Appl. Phys., 2001, 89(11): 5815 https://doi.org/10.1063/1.1368156
24	J. Loferski J. . Theoretical considerations governing the choice of the optimum semiconductor for photovoltaic solar energy conversion. J. Appl. Phys., 1956, 27(7): 777 https://doi.org/10.1063/1.1722483
25	M. Li X. , W. Zhu H. , L. Wang K. , Y. Cao A. , Q. Wei J. , Y. Li C. , Jia Y. , Li Z. , Li X. , H. Wu D. . Graphene-on-silicon Schottky junction solar cells. Adv. Mater., 2010, 22(25): 2743 https://doi.org/10.1002/adma.200904383
26	Miao X. , Tongay S. , K. Petterson M. , Berke K. , G. Rinzler A. , R. Appleton B. , F. Hebard A. . High efficiency graphene solar cells by chemical doping. Nano Lett., 2012, 12(6): 2745 https://doi.org/10.1021/nl204414u
27	Q. Li X.C. Chen W.J. Zhang S.Q. Wu Z.Wang P.J. Xu Z.S. Chen H.Y. Yin W.K. Zhong H.S. Lin S., 18.5% efficient graphene/GaAs van der Waals heterostructure solar cell, Nano Energy 16, 310 (2015)
28	Yamamoto A. , Yamaguchi M. , Uemura C. . High conversion efficiency and high radiation resistance InP homojunction solar cells. Appl. Phys. Lett., 1984, 44(6): 611 https://doi.org/10.1063/1.94851
29	Wang P. , Q. Li X. , J. Xu Z. , Q. Wu Z. , J. Zhang S. , L. Xu W. , K. Zhong H. , S. Chen H. , P. Li E. , K. Luo J. , K. Yu Q. , S. Lin S. . Tunable graphene/indium phosphide heterostructure solar cells. Nano Energy, 2015, 13: 509 https://doi.org/10.1016/j.nanoen.2015.03.023
30	F. Lu X. , X. Li L. , Guo X. , Q. Ren J. , T. Xue H. , L. Tang F. . Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure. Comput. Mater. Sci., 2021, 198: 110677 https://doi.org/10.1016/j.commatsci.2021.110677
31	Zhang T. , Chen J. . Graphene/InP Schottky junction near-infrared photodetectors. Appl. Phys. A, 2020, 126(11): 832 https://doi.org/10.1007/s00339-020-04009-z
32	E. Blöchl P. . Projector augmented-wave method. Phys. Rev. B, 1994, 50(24): 17953 https://doi.org/10.1103/PhysRevB.50.17953
33	Kresse G. , Furthmuller J. . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 1996, 54(16): 11169 https://doi.org/10.1103/PhysRevB.54.11169
34	P. Perdew J. , Burke K. , Ernzerhof M. . Generalized gradient approximation made simple. Phys. Rev. Lett., 1996, 77(18): 3865 https://doi.org/10.1103/PhysRevLett.77.3865
35	Grimme S. . Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem., 2006, 27(15): 1787 https://doi.org/10.1002/jcc.20495
36	Ortmann F. , Bechstedt F. , G. Schmidt W. . Semiempirical van der Waals correction to the density functional description of solids and molecular structures. Phys. Rev. B, 2006, 73(20): 205101 https://doi.org/10.1103/PhysRevB.73.205101
37	Kalvoda S. , Paulus B. , Fulde P. , Stoll H. . Influence of electron correlations on ground-state properties of III-V semiconductors. Phys. Rev. B, 1997, 55(7): 4027 https://doi.org/10.1103/PhysRevB.55.4027
38	L. Bekenev V. , M. Zubkova S. . Electronic structure of the CdTe(111) A-(2 × 2) surface. Phys. Solid State, 2015, 57(9): 1878 https://doi.org/10.1134/S1063783415090048
39	Shiraishi K., A new slab model approach for electronic structure calculation of polar semiconductors surface, J. Phys. Soc. Jpn. 59(10), 3455 (1990)
40	W. Tasker P. . The stability of ionic crystal surfaces. J. Phys. C, 1979, 12(22): 4977 https://doi.org/10.1088/0022-3719/12/22/036
41	Horio Y. , Yuhara J. , Takakuwa Y. . Structural analysis of an InP(111) A surface using reflection high-energy electron diffraction rocking curves. Jpn. J. Appl. Phys., 2019, 58: SIIA14 https://doi.org/10.7567/1347-4065/ab106e
42	Akiyama T.Kondo T.Tatematsu H.Nakamura K.Ito T., Ab initio approach to reconstructions of the InP(111)A surface: Role of hydrogen atoms passivating surface dangling bonds, Phys. Rev. B 78(20), 205318 (2008)
43	D. Pashley M. . Electron counting model and its application to island structures on molecular-beam epitaxy grown GaAs(001) and ZnSe(001). Phys. Rev. B, 1989, 40(15): 10481 https://doi.org/10.1103/PhysRevB.40.10481
44	Farjam M. , Rafii-Tabar H. . Energy gap opening in submonolayer lithium on graphene: Local density functional and tight-binding calculations. Phys. Rev. B, 2009, 79: 045417 https://doi.org/10.1103/PhysRevB.79.045417
45	T. T. Nguyen H. , M. Obeid M. , Bafekry A. , Idrees M. , V. Vu T. , V. Phuc H. , N. Hieu N. , Hoa L. , Amin B. , V. Nguyen C. , characteristics Interfacial . Schottky contact, and optical performance of a graphene/Ga2SSe van der Waals heterostructure: Strain engineering and electric field tunability. Phys. Rev. B, 2020, 102(7): 075414 https://doi.org/10.1103/PhysRevB.102.075414
46	Bardeen J. . Surface states and rectification at a metal semi-conductor contact. Phys. Rev., 1947, 71(10): 717 https://doi.org/10.1103/PhysRev.71.717
47	Liu Q. , J. Li J. , Wu D. , Q. Deng X. , H. Zhang Z. , Q. Fan Z. , Q. Chen K. . Gate-controlled reversible rectifying behavior investigated in a two-dimensional MoS2 diode. Phys. Rev. B, 2021, 104(4): 045412 https://doi.org/10.1103/PhysRevB.104.045412
48	E. Ci̇mi̇lli̇ Çatir F. . Properties of a facile growth of spray pyrolysis-based rGO films and device performance for Au/rGO/n-InP Schottky diodes. J. Mater. Sci-Mater. Electron., 2021, 32: 611 https://doi.org/10.1007/s10854-020-04843-0
49	A. Rehman M. , Akhtar I. , Choi W. , Akbar K. , Farooq A. , Hussain S. , A. Shehzad M. , H. Chun S. , Jung J. , Seo Y. . Influence of an Al2O3 interlayer in a directly grown graphene-silicon Schottky junction solar cell. Carbon, 2018, 132: 157 https://doi.org/10.1016/j.carbon.2018.02.042

[1]	Fuqiang Niu, Hengfei Zhang, Jinpeng Yuan, Liantuan Xiao, Suotang Jia, Lirong Wang. Photonic graphene with reconfigurable geometric structures in coherent atomic ensembles[J]. Front. Phys. , 2023, 18(5): 52304-.
[2]	Hui Zeng, Yao Wen, Lei Yin, Ruiqing Cheng, Hao Wang, Chuansheng Liu, Jun He. Recent developments in CVD growth and applications of 2D transition metal dichalcogenides[J]. Front. Phys. , 2023, 18(5): 53603-.
[3]	Yue Ding, Chonghui Li, Meng Tian, Jihua Wang, Zhenxing Wang, Xiaohui Lin, Guofeng Liu, Wanling Cui, Xuefan Qi, Siyu Li, Weiwei Yue, Shicai Xu. Overcoming Debye length limitations: Three-dimensional wrinkled graphene field-effect transistor for ultra-sensitive adenosine triphosphate detection[J]. Front. Phys. , 2023, 18(5): 53301-.
[4]	Junchao Hu, Xinglin Wen, Dehui Li. Optical properties of two-dimensional perovskites[J]. Front. Phys. , 2023, 18(3): 33602-.
[5]	Tao Zhu, Yao Zhang, Xin Wei, Man Jiang, Hua Xu. The rise of two-dimensional tellurium for next-generation electronics and optoelectronics[J]. Front. Phys. , 2023, 18(3): 33601-.
[6]	Yanyan Li, Mingjun Yang, Yanan Lu, Dan Cao, Xiaoshuang Chen, Haibo Shu. Reversible doping polarity and ultrahigh carrier density in two-dimensional van der Waals ferroelectric heterostructures[J]. Front. Phys. , 2023, 18(3): 33307-.
[7]	Bo Wen, Da-Ning Luo, Ling-Long Zhang, Xiao-Lin Li, Xin Wang, Liang-Liang Huang, Xi Zhang, Dong-Feng Diao. Excited state biexcitons in monolayer WSe₂ driven by vertically grown graphene nanosheets with high-density electron trapping edges[J]. Front. Phys. , 2023, 18(3): 33306-.
[8]	Xudong Zhu, Yuqian Chen, Zheng Liu, Yulei Han, Zhenhua Qiao. Valley-polarized quantum anomalous Hall effect in van der Waals heterostructures based on monolayer jacutingaite family materials[J]. Front. Phys. , 2023, 18(2): 23302-.
[9]	Guangqiang Mei, Pengfei Suo, Li Mao, Min Feng, Limin Cao. Demonstration and operation of quantum harmonic oscillators in an AlGaAs−GaAs heterostructure[J]. Front. Phys. , 2023, 18(1): 13310-.
[10]	Zhen Ma, Shuai Li, Meng-Meng Xiao, Ya-Wen Zheng, Ming Lu, Haiwen Liu, Jin-Hua Gao, X. C. Xie. Moiré flat bands of twisted few-layer graphite[J]. Front. Phys. , 2023, 18(1): 13307-.
[11]	Xueping Li, Peize Yuan, Lin Li, Ting Liu, Chenhai Shen, Yurong Jiang, Xiaohui Song, Congxin Xia. Two dimensional GeO₂/MoSi₂N₄ van der Waals heterostructures with robust type-II band alignment[J]. Front. Phys. , 2023, 18(1): 13305-.
[12]	Hui Yang, Junjie Zeng, Sanyi You, Yulei Han, Zhenhua Qiao. Equipartition of current in metallic armchair nanoribbon of graphene-based device[J]. Front. Phys. , 2022, 17(6): 63508-.
[13]	Zhen-Bing Dai, Gui Cen, Zhibin Zhang, Xinyu Lv, Kaihui Liu, Zhiqiang Li. Near-field infrared response of graphene on copper substrate[J]. Front. Phys. , 2022, 17(4): 43502-.
[14]	Lu Wen, Yijun Liu, Guoyu Luo, Xinyu Lv, Kaiyuan Wang, Wang Zhu, Lei Wang, Zhiqiang Li. Theoretical study of broadband near-field optical spectrum of twisted bilayer graphene[J]. Front. Phys. , 2022, 17(4): 43503-.
[15]	Yibo Wang, Siqi Jiang, Jingkuan Xiao, Xiaofan Cai, Di Zhang, Ping Wang, Guodong Ma, Yaqing Han, Jiabei Huang, Kenji Watanabe, Takashi Taniguchi, Yanfeng Guo, Lei Wang, Alexander S. Mayorov, Geliang Yu. Ferroelectricity in hBN intercalated double-layer graphene[J]. Front. Phys. , 2022, 17(4): 43504-.

Viewed

Full text

Abstract

Cited

Shared

Discussed