Based on the calculation using first-principles, we discussed adjustment for electronic properties of the GaN/graphene/WS2 trilayer vdW heterostructure by doping and biaxial strain. Mg or Se doping can regulate the band gap of the GaN/graphene/WS2 trilayer vdW heterostructure and achieve p-type or n-type dopant in graphene and the trilayer heterostructure system. Band gap decreases with the increase in positive strain, and a p-type Schottky barrier is always maintained. As the negative strain increases, the band gap reaches its maximum at ε = − 3% and then gradually decreases. And after |ε| ≥ | − 5|%, it changes to an indirect band gap. When |ε| ≥ | − 7|%, the Schottky contact type changes from p-type to n-type. Electrons are transferred from GaN layer to graphene and WS2 layer, and transfer increases with the increase in strain from negative to positive. More electrons are transferred to WS2 with positive strain, and more electrons are transferred to graphene with negative strain. The results will provide valuable information for the design of trilayer Schottky devices.
This is a preview of subscription content, log in to check access.
Buy single article
Instant access to the full article PDF.
Price includes VAT for USA
Subscribe to journal
Immediate online access to all issues from 2019. Subscription will auto renew annually.
This is the net price. Taxes to be calculated in checkout.
Novoselov KS, Mishchenko A, Carvalho A, Neto AHC (2016) 2D materials and van der Waals heterostructures. Science 353:6298
Torelli D, Olsen T (2018) Calculating critical temperatures for ferromagnetic order in two-dimensional materials. 2D Mater 6:015028
Sanders N, Bayerl D, Shi G, Mengle KA, Kioupakis E (2017) Electronic and optical properties of two-dimensional GaN from first-principles. Nano Lett 17:7345–7349
Pasquier D, Yazyev OV (2019) Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table. 2D Mater 6:025015
Liu GB, Xiao D, Yao Y, Xu X, Yao W (2015) Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides. Chem Soc Rev 44:2643–2663
Guilhon I, Teles LK, Marques M, Rodrigues Pelá R, Bechstedt F (2015) Influence of structure and thermodynamic stability on electronic properties of two-dimensional SiC, SiGe, and GeC alloys. Phys Rev B 92:075435
Botana AS, Norman MR (2019) Electronic structure and magnetism of transition metal dihalides: bulk to monolayer. Phys Rev Mater 3:044001
Bastos CMO, Besse R, Da Silva JLF, Sipahi GM (2019) Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements. Phys Rev Mater 3:044002
Geim AK, Novoselov KS (2007) Graphene: mind the gap. Nat Mater 6:720–721
Berger C, Song Z, Li X, Wu X, Brown N, Naud CC, Mayou D, Li T, Hass J, Marchenkov AN, Conrad EH, First PN, Heer WAD (2006) Electronic confinement and coherence in patterned epitaxial graphene. Science 312:1191–1196
Dreyer DR, Park S, Bielawski CW, Ruoff RS (2010) The chemistry of graphene oxide. Chem Soc Rev 39:228–240
Stankovich S, Dikin DA, Piner RD, Kohlhaas KA, Kleinhammes A, Jia Y, Wu Y, Nguyen ST, Ruoff RS (2007) Synthesis of graphene-based nanosheets via chemical reduction of exfoliated graphite oxide. Carbon 45:1558–1565
Zhang Y, Tan YW, Stormer HL, Kim P (2005) Experimental observation of the quantum Hall effect and Berry’s phase in graphene. Nature 438:201–204
Lee C, Wei X, Kysar JW, Hone J (2008) Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science 321:385–388
Phuc HV, Ilyasov VV, Hieu NN, Amin B, Nguyen CV (2018) Van der Waals graphene/g-GaSe heterostructure: tuning the electronic properties and Schottky barrier by interlayer coupling, biaxial strain, and electric gating. J Alloys Compd 750:765–773
Bazylewski PF, Nguyen VL, Bauer RP, Hunt AH, McDermott EJ, Leedahl BD, Kukharenko AI, Cholakh SO, Kurmaev EZ, Blaha P, Moewes A, Lee YH, Chang GS (2015) Selective area band engineering of graphene using cobalt-mediated oxidation. Sci Rep 5:15380
Sun M, Chou JP, Ren Q, Zhao Y, Yu J, Tang W (2017) Tunable Schottky barrier in van der Waals heterostructures of graphene and g-GaN. Appl Phys Lett 110:173105
Cui Z, Bai KF, Wang X, Li EL, Zheng JS (2020) Electronic, magnetism, and optical properties of transition metals adsorbed g-GaN. Physica E 118:113871
Chen Q, Hu H, Chen X, Wang J (2011) Tailoring band gap in GaN sheet by chemical modification and electric field: Ab initio calculations. Appl Phys Lett 98:053102
Amorim RG, Zhong X, Mukhopadhyay S, Pandey R, Rocha AR, Karn SP (2013) Strain-and electric field-induced band gap modulation in nitride nanomembranes. J Phys-Condens Mat 25:195801
Meng R, Jiang J, Liang Q, Yang Q, Tan C, Sun X, Chen X (2016) Design of graphene-like gallium nitride and WS2/WSe2 nanocomposites for photocatalyst applications. Sci China Mater 59:1027–1036
Mogulkoc A, Mogulkoc Y, Modarresi M, Alkan B (2018) Electronic structure and optical properties of novel monolayer gallium nitride and boron phosphide heterobilayers. Phys Chem Chem Phys 20:28124–28134
Balushi ZYA, Wang K, Ghosh RK, Vila RA, Eichfeld SM, Caldwell JD, Qin X, Lin YC, DeSario PA, Stone G, Subramanian S, Paul DF, Wallace RM, Datta S, Redwing JM, Robinson JA (2016) Two-dimensional gallium nitride realized via graphene encapsulation. Nat Mater 15:1166–1171
Yu Y, Fong PWK, Wang S, Surya C (2016) Fabrication of WS2/GaN p–n junction by Wafer-scale WS2 thin film transfer. Sci Rep 6:37833
Aji AS, Solís-Fernández P, Ji HG (2017) High mobility WS2 transistors realized by multilayer graphene electrodes and application to high responsivity flexible photodetectors. Adv Funct Mater 27:1703448
Alexeev EM, Ruiz-Tijerina DA, Danovich M, Hamer MJ, Terry DJ, Nayak PK, Ahn S, Pak S, Lee J, Sohn JI, Molas MR, Koperski M, Watanabe K, Taniguchi T, Novoselov KS, Gorbachev RV, Shin HS, Fal’ko VI, Tartakovskii AI (2019) Resonantly hybridized excitons in Moiré superlattices in van der Waals heterostructures. Nature 567:81–86
Le Ster M, Maerkl T, Kowalczyk PJ, Brown SA (2019) Moiré patterns in van der Waals heterostructures. Phys Rev B 99:075422
Xia W, Dai L, Yu P, Tong X, Song W, Zhang G, Wang Z (2017) Recent progress in van der Waals heterojunctions. Nanoscale 9:4324–4365
Duong DL, Yun SJ, Lee YH (2017) van der Waals layered materials: opportunities and challenges. ACS Nano 11:11803–11830
Zhang F, Li W, Ma Y, Tang Y, Dai X (2017) Tuning the Schottky contacts at the graphene/WS2 interface by electric field. RSC Adv 7:29350–29356
Zheng J, Li E, Ma D, Cui Z, Peng T, Wang X (2019) Effect on Schottky barrier of graphene/WS2 heterostructure with vertical electric field and biaxial strain. Phys Status Solidi B 256:1900161
Wang S, Ren C, Tian H, Yu J, Sun M (2018) MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study. Phys Chem Chem Phys 20:13394–13399
Nguyen CV (2018) Tuning the electronic properties and Schottky barrier height of the vertical graphene/MoS2 heterostructure by an electric gating. Superlattices Microstruct 116:79–87
Pham KD, Hieu NN, Phuc HV, Fedorov IA, Duque CA, Amin B, Nguyen CV (2018) Layered graphene/GaS van der Waals heterostructure: controlling the electronic properties and Schottky barrier by vertical strain. Appl Phys Lett 113:171605
Vu T, Hieu NV, Phuc HV, Hieu NH, Bui HD, Idrees M, Amin B, Nguyen CV (2020) Graphene/WSeTe van der Waals heterostructure: controllable electronic properties and Schottky barrier via interlayer coupling and electric field. Appl Surf Sci 507:145036
Din H, Idrees M, Albar A, Shafiq M, Ahmad I, Nguyen CV, Amin B (2019) Rashba spin splitting and photocatalytic properties of GeC-MSSe (M = Mo, W) van der Waals heterostructures. Phys Rev B 100:165425
Maji R, Bhattacharjee J (2019) Hybrid superlattices of graphene and hexagonal boron nitride: a ferromagnetic semiconductor at room temperature. Phys Rev B 99:125409
Pham KD, Hieu NN, Phuc HV, Hoi BD, Ilysov VV, Amin B, Nguyen CV (2018) First principles study of the electronic properties and Schottky barrier in vertically stacked graphene on the Janus MoSeS under electric field. Comput Mater Sci 153:438–444
Li R, Sun WW, Zhan C, Kent Kent PRC, Jiang DE (2019) Interfacial and electronic properties of heterostructures of MXene and graphene. Phys Rev B 99:085429
Sun Z, Chu H, Li Y, Zhao S, Li G, Li D (2019) Theoretical investigation on electronic and optical properties of the graphene–MoSe2–graphene sandwich heterostructure. Mater Des 183:108129
Kresse GG, Furthmüller J (1999) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186
Hafner J (2008) Ab-initio simulations of materials using VASP: density-functional theory and beyond. J Comput Chem 29:2044–2078
Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, Sde G, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen AP, Smogunov A, Umari P, Wentzcovitch RM (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys-Condens Mat 21:395502
Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:222–229
Su P, Jiang Z, Chen Z, Wu W (2014) Energy decomposition scheme based on the generalized Kohn–Sham scheme. J Phys Chem A 118:2531–2542
Kajihara M, Suzuki T, Shahed SMF, Komeda T, Minamitani E, Watanabe S (2016) DFT calculations on atom-specific electronic properties of G/SiC (0001). Surf Sci 647:39–44
Fedorov AS, Popov ZI, Fedorov DA, Eliseeva NS, Serjantova MV, Kuzubov AA (2012) DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures. Phys Status Solidi B 249:2549–2552
Yan WJ, Xie Q, Qin XM, Zhang CH, Zhang ZZ, Zhou SY (2017) First-principle analysis of photoelectric properties of silicon–carbon materials with graphene-like honeycomb structure. Comput Mater Sci 126:336–343
Choe DH, West D, Zhang S (2018) Band alignment and the built-in potential of solids. Phys Rev Lett 121:196802
Cui Z, Bai K, Ding Y, Wang X, Li E, Zheng J, Wang S (2020) Electronic and optical properties of janus MoSSe and ZnO vdWs heterostructures. Superlattices Microstruct 140:106445
Dou W, Huang A, Shi H, Zhang X, Zheng X, Wang M, Xiao Z, Liu L, Chu PK (2018) Tunable band offsets in the BP/P4O10 van der Waals heterostructure: first-principles calculations. Phys Chem Chem Phys 20:29931–29938
Mogulkoc Y, Modarresi M, Mogulkoc A, Alkan B (2019) Boron phosphide van der Waals p–n junction via molecular adsorption. Phys Rev Applied 12:054036
This work was partially supported by the National Natural Science Foundation of China (No. 51042010); and the Industrial Key Project Foundation of Shaanxi Province, China (No. 2019GY-208). The Industrial Key Project Foundation of Xi’an, China (No. GXYD14.2).
Conflict of interest
The authors declare that they have no conflict of interest.
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
The original version of this article was revised to correct Fig. 3.
About this article
Cite this article
Zheng, J., Li, E., Cui, Z. et al. Effects of doping and biaxial strain on the electronic properties of GaN/graphene/WS2 trilayer vdW heterostructure. J Mater Sci 55, 11999–12007 (2020). https://doi.org/10.1007/s10853-020-04867-1