Abstract
Using the first-principles method, the structural, electronic, optical and mechanical properties of the vertical and lateral heterostructures based on the boron phosphide (BP) and GaN monolayers, named V-GaN@BP and L-GaN@BP, are investigated systematically. Our results revealed that the band structure of the V-GaN@BP is more sensitive than that of the L-GaN@BP to the strain and the external electric field (Efield). For the VD-GaN@BP, with the Efield and strain, the band structure not only undergoes a fascinating direct–indirect and semiconductor–metal transition, but also experiences a transition from type-I to type-II. However, the LNB-GaN@BP maintains a type-II semiconductor with an indirect band gap, though the band gaps can be strongly modulated by applied strain and the Efield. Moreover, the heterostructures are found to be mechanically stable presenting superior optical properties in the visible and UV light range. Consequently, we expect the GaN@BP heterostructures are novel architectures for the future development of efficient optoelectronic devices, due to the selective control of their bandgaps, the excellent optical and mechanical properties.
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Chen X, Yang Q, Meng R, Jiang J, Liang Q, Tan C, Sun X (2016) The electronic and optical properties of novel germanene and antimonene heterostructures. J Mater Chem C 4:5434–5441
Huang L, Huo N, Li Y, Chen H, Yang J, Wei Z, Li J, Li S-S (2015) Electric-field tunable band offsets in black phosphorus and MoS2 van der Waals p-n heterostructure. J Phys Chem Lett 6:2483–2488
Chen X, Sun X, Yang DG, Meng R, Tan C, Yang Q, Liang Q, Jiang J (2016) SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study. J Mater Chem C 4:10082–10089
Chen X, Meng R, Jiang J, Liang Q, Yang Q, Tan C, Sun X, Zhang S, Ren T (2016) Electronic structure and optical properties of graphene/stanene heterobilayer. Phys Chem Chem Phys 18:16302–16309
Novoselov KS, Geim AK, Morozov SV, Jiang D, Katsnelson MI, Grigorieva IV, Dubonos SV, Firsov AA (2005) Two-dimensional gas of massless Dirac fermions in graphene. Nature 438:197–200
Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric field fffect in atomically thin carbon films. Science 306:666–669
Geim AK (2009) Graphene: status and prospects. Science 324:1530–1534
Castro Neto AH, Guinea F, Peres NMR, Novoselov KS, Geim AK (2009) The electronic properties of graphene. Rev Mod Phys 81:109–162
Shi Y, Hamsen C, Jia X, Kim KK, Reina A, Hofmann M, Hsu AL, Zhang K, Li H, Juang Z-Y, Dresselhaus MS, Li L-J, Kong J (2010) Synthesis of few-layer hexagonal boron nitride thin film by chemical vapor deposition. Nano Lett 10:4134–4139
Song L, Ci L, Lu H, Sorokin PB, Jin C, Ni J, Kvashnin AG, Kvashnin DG, Lou J, Yakobson BI, Ajayan PM (2010) Large scale growth and characterization of atomic hexagonal boron nitride layers. Nano Lett 10:3209–3215
Ismach A, Chou H, Ferrer DA, Wu Y, McDonnell S, Floresca HC, Covacevich A, Pope C, Piner R, Kim MJ, Wallace RM, Colombo L, Ruoff RS (2012) Toward the controlled synthesis of hexagonal boron nitride films. ACS Nano 6:6378–6885
Kim KK, Hsu A, Jia X, Kim SM, Shi Y, Hofmann M, Nezich D, Rodriguez-Nieva JF, Dresselhaus M, Palacios T, Kong J (2012) Synthesis of monolayer hexagonal boron nitride on Cu foil using chemical vapor deposition. Nano Lett 12:161–166
Park J-H, Park JC, Yun SJ, Kim H, Luong DH, Kim SM, Choi SH, Yang W, Kong J, Kim KK, Lee YH (2014) Large-area monolayer hexagonal boron nitride on Pt foil. ACS Nano 8:8520–8528
Novoselov KS, Jiang D, Schedin F, Booth TJ, Khotkevich VV, Morozov SV, Geim AK (2005) Two-dimensional atomic crystals. Proc Natl Acad Sci 102:10451–10453
Li LH, Chen Y (2016) Atomically thin boron nitride: unique properties and applications. Adv Funct Mater 26:2594–2608
Weng Q, Wang X, Wang X, Bando Y, Golberg D (2016) Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications. Chem Soc Rev 45:3989–4012
Qian Y, Van Ngoc H, Kang DJ (2017) Growth of graphene/h-BN heterostructures on recyclable Pt foils by one-batch chemical vapor deposition. Sci Rep 7:17083
Şahin H, Cahangirov S, Topsakal M, Bekaroglu E, Akturk E, Senger RT, Ciraci S (2009) Monolayer honeycomb structures of group-IV elements and III-V binary compounds: first-principles calculations. Phys Rev B 80:155453
Tsipas P, Kassavetis S, Tsoutsou D, Xenogiannopoulou E, Golias E, Giamini SA, Grazianetti C, Chiappe D, Molle A, Fanciulli M, Dimoulas A (2013) Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag(111). Appl Phys Lett 103:251605
Tusche C, Meyerheim HL, Kirschner J (2007) Observation of depolarized ZnO(0001) monolayers: formation of unreconstructed planar sheets. Phys Rev Lett 99:026102
Udagawa T, Odawara M, Shimaoka G (2003) Lattice-matched boronphosphide (BP)/hexagonal GaN heterostructure for inhibition of dislocation penetration. Phys Stat Sol (C) 2027–2030.
Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558
Kresse G, Furthmüller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–50
Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865
Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104
Chen XP, Yang N, Ni JM, Cai M, Ye HY, Wong CKY, Leung SYY, Ren TL (2015) Density-functional calculation of methane adsorption on graphenes. IEEE Electr Device Lett 36:1366–1368
Chen X, Yang N, Jiang J, Liang Q, Yang D, Zhang G, Ren T (2015) Ab initio study of temperature, humidity, and covalent functionalization-induced bandgap change of single-walled carbon nanotubes. IEEE Electr Device Lett 36:606–608
Yang Q, Meng R, Jiang J, Liang Q, Tan C, Cai M, Sun X, Yang D, Ren T, Chen X (2016) First-principles study of sulfur dioxide sensor based on phosphorenes. IEEE Electr Device Lett 37:660–662
Chen XP, Jiang JK, Liang QH, Yang N, Ye HY, Cai M, Shen L, Yang DG, Ren TL (2015) First-principles study of the effect of functional groups on polyaniline backbone. Sci Rep 5:16907
Miyamoto Y, Cohen ML, Louie SG (1997) Theoretical investigation of graphitic carbon nitride and possible tubule forms. Solid State Commun 102:605–608
Peng Q, Liang C, Ji W, De S (2013) Mechanical properties of g-GaN: a first principles study. Appl Phys A 113:483–490
Onen A, Kecik D, Durgun E, Ciraci S (2016) GaN: from three- to two-dimensional single-layer crystal and its multilayer van der Waals solids. Phys Rev B 93:085431
Feng C, Qin H, Yang D, Zhang G (2019) First-principles investigation of the adsorption behaviors of CH(2)O on BN, AlN, GaN, InN, BP, and P monolayers. Materials 12:676
Çakır D, Kecik D, Sahin H, Durgun E, Peeters FM (2015) Realization of a p–n junction in a single layer boron-phosphide. Phys Chem Chem Phys 17:13013–13020
Yu W, Zhu Z, Zhang S, Cai X, Wang X, Niu C-Y, Zhang W-B (2016) Tunable electronic properties of GeSe/phosphorene heterostructure from first-principles study. Appl Phys Lett 109:103104
Kresse G, Hafner J (1994) Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys Rev B 49:14251
Wang B-J, Li X-H, Zhao R, Cai X-L, Yu W-Y, Li W-B, Liu Z-S, Zhang L-W, Ke S-H (2018) Electronic structures and enhanced photocatalytic properties of blue phosphorene/BSe van der Waals heterostructures. J Mater Chem A 6:8923–8929
Sun Q, Dai Y, Ma Y, Yin N, Wei W, Yu L, Huang B (2016) Design of lateral heterostructure from arsenene and antimonene 2D. Materials 3:035017
Lee J, Huang J, Sumpter BG, Yoon M (2017) Strain-engineered optoelectronic properties of 2D transition metal dichalcogenide lateral heterostructures 2D. Mater 4:021016
Wang Y, Song N, Yang X, Zhang J, Xu B, Li M, Zheng Y, Yang D (2019) Tailoring the electronic properties of graphyne/blue phosphorene heterostructure via external electric field and vertical strain. Chem Phys Lett 730:277–282
Li M-Y, Shi Y, Cheng C-C, Lu L-S, Lin Y-C, Tang H-L, Tsai M-L, Chu C-W, Wei K-H, He J-H, Chang W-H, Suenaga K, Li L-J (2015) Epitaxial growth of a monolayer WSe2-MoS2 lateral p-n junction with an atomically sharp interface. Science 349:524–528
Topsakal M, Cahangirov S, Ciraci S (2010) The response of mechanical and electronic properties of graphane to the elastic strain. Appl Phys Lett 96:091912
Yorulmaz U, Özden A, Perkgöz NK, Ay F, Sevik C (2016) Vibrational and mechanical properties of single layer MXene structures: a first-principles investigation. Nanotechnology 27:335702
Mouhat F, Coudert F-X (2014) Necessary and sufficient elastic stability conditions in various crystal systems. Phys Rev B 90:224104
Born M (2008) On the stability of crystal lattices. I. Math Proc Camb 36:160–172
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The work was support by the National Natural Science Foundation of China (Grant No. 61841702), Funding scheme for young teachers in colleges and universities in Henan province (Grant No. 2017GGJS077).
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Wang, Y., Wu, X., Song, N. et al. Intriguing electronic, optical and mechanical properties of the vertical and lateral heterostructures on the boron phosphide and GaN monolayers. J Mater Sci 56, 7451–7463 (2021). https://doi.org/10.1007/s10853-021-05785-6
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DOI: https://doi.org/10.1007/s10853-021-05785-6