Abstract
In this paper, using density functional theory, we systematically investigate the effect of biaxial strain on electronic and optical properties of GaSe two-dimensional layered material with monolayer structure. The calculations indicate that monolayer GaSe is an indirect semiconductor with a bandgap of 1.903 eV at equilibrium. The electronic properties of the GaSe monolayer, especially the bandgap energy, depend strongly on the biaxial strain. The GaSe monolayer has a wide absorption spectrum, from the visible light region to the near-ultraviolet one. Besides, the strain engineering significantly changes the intensity as well as the position of the peaks in the optical spectra of monolayer GaSe.
References
- Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, et al. Electric field effect in atomically thin carbon films. Science. 2004;306:666-669. Doi: https://doi.org/10.1126/science.1102896
- Bhimanapati GR, Lin Z, Meunier V, Jung Y, Cha J, Das S, et al. Recent advances in two-dimensional materials beyond graphene. ACS Nano. 2015;9:11509-11539. Doi: https://doi.org/10.1021/acsnano.5b05556
- Lalmi B, Oughaddou H, Enriquez H, Kara A, Vizzini S, Ealet B, et al. Epitaxial growth of a silicene sheet. Appl Phys Lett. 2010;97:223109. Doi: https://doi.org/10.1063/1.3524215
- Woomer AH, Farnsworth TW, Hu J, Wells RA, Donley CL, Warren SC. Phosphorene: Synthesis, scale-up, and quantitative optical spectroscopy. ACS Nano. 2015;9:8869. Doi: https://doi.org/10.1021/acsnano.5b02599
- Coleman JN, Lotya M, O’Neill A, Bergin SD, King PJ, Khan U, et al. Two-dimensional nanosheets produced by liquid exfoliation of layered materials. Science. 2011;331:568-571. Doi: https://doi.org/10.1126/science.1194975
- Wang Z, Xu K, Li Y, Zhan X, Safdar M, Wang Q, et al. Role of Ga vacancy on a multilayer GaTe phototransistor. ACS Nano. 2014;8(5):4859-65. Doi: https://doi.org/10.1021/nn500782n
- Mukherjee B, Cai Y, Tan HR, Feng YP, Tok ES, Sow CH. NIR Schottky photodetectors based on individual single-crystalline GeSe nanosheet. ACS Appl Mater Interfaces. 2013;5(19):9594-604. Doi: https:/doi.org/10.1021/am402550s
- Yagmurcukardes M, Senger R, Peeters F, Sahin H. Mechanical properties of monolayer GaS and GaSe crystals. Phys Rev B. 2016;94(24):245407. Doi: https://doi.org/10.1103/PhysRevB.94.245407
- Xu K, Yin L, Huang Y, Shifa TA, Chu J, Wang F, et al. Synthesis, properties and applications of 2D layered MIIIXIV (M = Ga, In; X= S, Se, Te) materials. Nanoscale. 2016;8(38):16802-18. Doi: https://doi.org/10.1039/C6NR05976G
- Lei S, Ge L, Liu Z, Najmaei S, Shi G, You G, et al. Synthesis and photoresponse of large GaSe atomic layers. Nano Lett. 2013;13(6):2777-81. Doi: https://doi.org/10.1021/nl4010089
- Demirci S, Avazlı N, Durgun E, Cahangirov S. Structural and electronic properties of monolayer group III monochalcogenides. Phys Rev B. 2017;95(11):115409. Doi: https://doi.org/10.1103/PhysRevB.95.115409
- Late DJ, Liu B, Luo J, Yan A, Matte HR, Grayson M, et al. GaS and GaSe ultrathin layer transistors. Adv Mater. 2012;24(26):3549-54. Doi: https://doi.org/10.1002/adma.201201361
- Ren C, Wang S, Tian H, Luo Y, Yu J, Xu Y, et al. First-principles investigation on electronic properties and band alignment of group III monochalcogenides. Sci Rep. 2019;9(1):1-6. Doi: https://doi.org/10.1038/s41598-019-49890-8
- Zhou X, Cheng J, Zhou Y, Cao T, Hong H, Liao Z, et al. Strong second-harmonic generation in atomic layered GaSe. J Am Chem Soc. 2015;137(25):7994-7. Doi: https://doi.org/10.1021/jacs.5b04305
- Venkateshvaran D, Althammer M, Nielsen A, Geprägs S, Rao MR, Goennenwein ST, et al. Epitaxial Znx Fe3¬–xO4 thin films: a spintronic material with tunable electrical and magnetic properties. Phys Rev B. 2009;79(13):134405. Doi: https://doi.org/10.1103/PhysRevB.79.134405
- Zhou S, Liu C-C, Zhao J, Yao Y. Monolayer group-III monochalcogenides by oxygen functionalization: a promising class of two-dimensional topological insulators. npj Quantum Mater. 2018;3(1):1-7. Doi: https://doi.org/10.1038/s41535-018-0089-0
- Khoa DQ, Nguyen DT, Nguyen CV, Vi VT, Phuc HV, Phuong LT, et al. Modulation of electronic properties of monolayer InSe through strain and external electric field. Chem Phys. 2019;516:213-7. Doi: https://doi.org/10.1016/j.chemphys.2018.09.022
- Pham KD, Vi VT, Thuan DV, Hieu NV, Nguyen CV, Phuc HV, et al. Tuning the electronic properties of GaS monolayer by strain engineering and electric field. Chem Phys. 2019;524:101-5. Doi: https://doi.org/10.1016/j.chemphys.2019.05.008
- Vi VT, Hieu NN, Hoi BD, Binh NT, Vu TV. Modulation of electronic and optical properties of GaTe monolayer by biaxial strain and electric field. Superlattices Microstruct. 2020;140:106435. Doi: https://doi.org/10.1016/j.spmi.2020.106435
- Huang L, Chen Z, Li J. Effects of strain on the band gap and effective mass in two-dimensional monolayer GaX (X= S, Se, Te). RSC Adv. 2015;5(8):5788-94. Doi: https://doi.org/10.1039/C4RA12107D
- Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys: Condens Matter. 2009;21(39):395502. Doi: https://doi.org/10.1088/0953-8984/21/39/395502.
- Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996;77(18):3865. Doi: https://doi.org/10.1103/PhysRevLett.77.3865
- Grimme S. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction. J Comput Chem. 2006;27(15):1787-99. Doi: https://doi.org/10.1002/jcc.20495
- Delin A, Ravindran P, Eriksson O, Wills J. Full‐potential optical calculations of lead chalcogenides. Int J Quantum Chem. 1998;69(3):349-58. Doi: https://doi.org/10.1002/(SICI)1097-461X(1998)69:3<349::AID-QUA13>3.0.CO;2-Y
- Karazhanov SZ, Ravindran P, Kjekshus A, Fjellvåg H, Svensson B. Electronic structure and optical properties of Zn X (X= O, S, Se, Te): A density functional study. Phys Rev B. 2007;75(15):155104. Doi: https://doi.org/10.1103/PhysRevB.75.155104
- Ravindran P, Delin A, Johansson B, Eriksson O, Wills J. Electronic structure, chemical bonding, and optical properties of ferroelectric and antiferroelectric NaNO2. Phys Rev B. 1999;59(3):1776. Doi: https://doi.org/10.1103/PhysRevB.59.1776
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Copyright (c) 2020 Array