Theoretical Prediction of the Structural and Electronic Properties of a Single Layer Graphene-like Two-dimensional Janus GaInSTe
Main Article Content
Abstract
This paper constructs a new type of two-dimensional graphene-like Janus GaInSTe monolayer and systematically investigates its structural and electronic properties as well as the effect of external electric field using first-principles calculations. In the ground state, Janus GaInSTe monolayer is dynamically stable with no imaginary frequencies in its phonon spectrum and possesses a direct band gap semiconductor. The band gap of Janus GaInSTe monolayer can be tuned by applying an electric field, which leads the different transitions from semiconductor to metal, and from indirect to direct band gap. These findings show a great potential application of Janus GaInSTe material for designing next-generation devices.
Keywords:
Graphene, two-dimensional materials, Janus GaInSTe, first-principles calculations, electric field.
References
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[12] W. Wan, S. Zhao, Y. Ge, Y. Liu, Phonon and Electron Transport in Janus Monolayers based on InSe, J. Phys. Condens. Matter, Vol. 31, No. 43, 2019, pp. 435501–435511, https://doi.org/10.1088/1361-648X/ab2e7d.
[13] A. Huang, W. Shi, Z. Wang, Optical Properties and Photocatalytic Applications of Two-Dimensional Janus Group-III Monochalcogenides, J. Phys. Chem. C, Vol. 123, No. 18, 2019, pp. 11388–11396, https://doi.org/10.1021/acs.jpcc.8b12450.
[14] P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. D. Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L.M. Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials, J. Phys. Condens. Matter, Vol. 21, No. 39, 2009, pp. 395502–395521, https://doi.org/10.1088/0953-8984/21/39/395502.
[15] P. E. Blöchl, Projector Augmented-Wave Method, Phys. Rev. B, Vol. 50, No. 24, 1994, pp. 17953–17979, https://doi.org/10.1103/PhysRevB.50.17953.
[16] J. P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., Vol. 77, No. 18, 1996, pp. 3865–3868, https://doi.org/10.1103/PhysRevLett.77.3865.
[17] J. Heyd, G. E. Scuseria, Efficient Hybrid Density Functional Calculations in Solids: Assessment of the Heyd–Scuseria–Ernzerhof Screened Coulomb Hybrid Functional, J. Chem. Phys., Vol. 121, No. 3, 2004, pp. 1187–1192, https://doi.org/10.1063/1.1760074.
[18] A. Carrerasa, A. Togo, I. Tanaka, Dynaphopy: A Code for Extracting Phonon Quasiparticles from Molecular Dynamics Simulations, Comput. Phys. Commun., Vol. 221, 2017, pp. 221–234, https://doi.org/10.1016/j.cpc.2017.08.017.
[19] K. D. Pham, N. N. Hieu, H. V. Phuc, I. A. Fedorov, C. A. Duque, B. Amin, C. V. Nguyen, Layered Graphene/GaS van der Waals Heterostructure: Controlling the Electronic Properties and Schottky Barrier by Vertical Strain, Appl. Phys. Lett., Vol. 113, No. 17, 2018, pp. 171605–171609, https://doi.org/10.1063/1.5055616.