First-Principles Study of Electronic and Optical Properties and Photocatalytic Performance of MS (M: Ge, Sn) Monolayer under Strain
Main Article Content
Abstract
This study explores the mechanical, optoelectrical and photocatalytic properties of GeS and SnS structures by Density Function Theory (DFT) through Quantum Espresso software. The results show that the GeS and SnS structures are the semiconductor materials at equilibrium with band gaps of 1.75 eV and 1.4 eV, respectively. The band gap of these two structures tends to increase under the tensile strain and decrease under the compressive strain. Especially, at the strain of -10%, the band gap of GeS decreases dramatically and becomes metallic, while the SnS still maintains the semiconductor properties. The absorption coefficient is changed significantly in the ultraviolet region under the biaxial strain. Besides, our calculations also show that the GeS and SnS have photocatalytic properties and can become good candidates for overall water-splitting under the tensile strain. The results obtained from this study are the basis for application in microelectromechanical and optoelectronic devices and cleaning technology.
Keywords
2D materials, DFT calculations, Energy band structure, Optical property, Photocatalytic
Article Details
References
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[4] Z. Guan et al., Recent progress in two-dimensional ferroelectric materials, Adv. Electron. Mater., vol. 6, no. 1, 1–30, 2020. https://doi.org/10.1002/aelm.201900818.
[5] V. Van Thanh, D. Van Truong, and N. T. Hung, Charge-induced electromechanical actuation of two-dimensional hexagonal and pentagonal materials, Phys. Chem. Chem. Phys., vol. 21, no. 40, 22377–22384, 2019. https://doi.org/10.1039/c9cp03129d.
[6] C. Gong et al., Electronic and optoelectronic applications based on 2D novel anisotropic transition metal dichalcogenides, Adv. Sci., vol. 4, no. 12, 2017. https://doi.org/10.1002/advs.201700231.
[7] P. Ramasamy, D. Kwak, D. H. Lim, H. S. Ra, and J. S. Lee, Solution synthesis of GeS and GeSe nanosheets for high-sensitivity photodetectors, J. Mater. Chem. C, vol. 4, no. 3, 479–485, 2016. https://doi.org/10.1039/c5tc03667d.
[8] L. C. Gomes, A. Carvalho, and A. H. Castro Neto, Vacancies and oxidation of two-dimensional group-IV monochalcogenides, Phys. Rev. B- Condens. Matter Mater. Phys., vol. 94, no. 5, 054103--10, 2016. https://doi.org/10.1103/PhysRevB.94.054103.
[9] K. D. Pham et al., Ab-initio study of electronic and optical properties of biaxially deformed single-layer GeS, Superlattices Microstruct., vol. 120, 501–507, 2018. https://doi.org/10.1016/j.spmi.2018.06.013.
[10] N. Fatahi, D. M. Hoat, A. Laref, S. Amirian, A. H. Reshak, and M. Naseri, Erratum to: 2D Hexagonal SnTe monolayer: a quasi direct band gap semiconductor with strain sensitive electronic and optical properties, Eur. Phys. J. B, vol. 93, no. 7, 100543, 2020. https://doi.org/10.1140/epjb/e2020-10278-y.
[11] L. Tao and L. Huang, Computational design of enhanced photocatalytic activity of two-dimensional cadmium iodide, RSC Adv., vol. 7, no. 84, 53653–53657, 2017. https://doi.org/10.1039/c7ra09687a.
[12] V. Van Thanh, N. T. Hung, and D. Van Truong, Charge-induced electromechanical actuation of Mo- and W-dichalcogenide monolayers, RSC Adv., vol. 8, no. 67, 38667–38672, 2018. https://doi.org/10.1039/c8ra08248k.
[13] V. Van Thanh, N. D. Van, D. Van Truong, and N. T. Hung, Effects of strain and electric field on electronic and optical properties of monolayer γ-GeX (X = S, Se and Te), Appl. Surf. Sci., vol. 582, no. January, 2022. https://doi.org/10.1016/j.apsusc.2021.152321.
[14] R. Fei, W. Li, J. Li, and L. Yang, Giant piezoelectricity of monolayer group IV monochalcogenides: SnSe, SnS, GeSe, and GeS, Appl. Phys. Lett., vol. 107, no. 17, 173104–5, 2015. https://doi.org/10.1063/1.4934750.
[15] J. R. Brent et al., Tin(II) Sulfide (SnS) nanosheets by liquid-phase exfoliation of herzenbergite: IV-VI main group two-dimensional atomic crystals, J. Am. Chem. Soc., vol. 137, no. 39, 12689–12696, Oct. 2015. https://doi.org/10.1021/jacs.5b08236.