Crystal structure and electrical and optical properties of two-dimensional group-IV monochalcogenides
| Author(s) | Querne, Mateus B. P. | |
| Author(s) | Bracht, Jean M. | |
| Author(s) | Da Silva, Juarez L. F. | |
| Author(s) | Janotti, Anderson | |
| Author(s) | Lima, Matheus P. | |
| Date Accessioned | 2024-01-05T15:48:47Z | |
| Date Available | 2024-01-05T15:48:47Z | |
| Publication Date | 2023-08-07 | |
| Description | This article was originally published in Physical Review B. The version of record is available at: https://doi.org/10.1103/PhysRevB.108.085409. ©2023 American Physical Society | |
| Abstract | Two-dimensional (2D) semiconductor materials offer a platform for unconventional applications such as valleytronics, flexible nanoelectronics, and hosts of quantum emitters. Many of these materials and their electronic properties remain to be explored. Using ab initio simulations based on the density functional theory, we investigate group-IV monochalcogenides MQ (M=Si, Ge,Sn and Q=S, Se, Te), an emerging class of 2D materials, with two competing crystal structures: (i) phosphorenelike (Pmn21), which has already been synthesized, and (ii) SiTe-type (P¯3m1), which has been much less explored. Except for Sn, we find that the SiTe type is the lowest-energy structure and has higher structural stability, motivating efforts to synthesize this less explored P¯3m1 phase. Regarding the optoelectronic properties of these two phases, in the P¯3m1 phase, MQ compounds have band gaps around the sunlight spectrum peak and show narrower variations in band gap with the composition and higher absorption coefficients for lighter chalcogens. In contrast, in the Pmn21 phase, MQ compounds have wider band gaps and show a band gap variation of up to 72% with composition, higher absorption coefficients with Te atoms, and potential for valleytronics. In particular, SiS shows interesting high optical anisotropy among all the investigated materials. Furthermore, the optical spectra present peaks that are particular to each phase or composition, making the refractive index a distinguishing parameter for identifying the different MQ compounds. Finally, a phase transition from monolayer to bulk due to an interaction between the layers is observed. Thus, the present results straighten out the role of the crystalline phase in the optoelectronic properties of these monochalcogenides. | |
| Sponsor | The authors gratefully acknowledge support from FAPESP (São Paulo Research Foundation) and Shell, Grants No. 2017/11631-2 and No. 2018/21401-7, and the strategic importance of the support given by ANP (Brazil’s National Oil, Natural Gas and Biofuels Agency) through the R&D levy regulation. M.B.P.Q. and J.M.B. gratefully acknowledge the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior – Brasil (CAPES), Finance Code 001, for granting scholarships. M.P.L. gratefully acknowledges financial support from CNPq (Brazilian National Council for Scientific and Technological Development) Grant No. 308752/2020-1. The authors are thankful for the infrastructure provided to our computer cluster by the Department of Information Technology, Campus São Carlos. A.J. acknowledges support from the National Science Foundation, Award No. #OIA2217786, and the use of Bridges-2 at PSC through allocation DMR150099 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) program, which is supported by National Science Foundation Grants No. 2138259, No. 2138286, No. 2138307, No. 2137603, and No. 2138296. This research was supported in part through the use of DARWIN computing system DARWIN – A Resource for Computational and Data-intensive Research at the University of Delaware and in the Delaware Region, R. Eigenmann, B. E. Bagozzi, A. Jayaraman, W. Totten, and C. H. Wu, University of Delaware, 2021. | |
| Citation | Querne, Mateus B. P., Jean M. Bracht, Juarez L. F. Da Silva, Anderson Janotti, and Matheus P. Lima. “Crystal Structure and Electrical and Optical Properties of Two-Dimensional Group-IV Monochalcogenides.” Phys. Rev. B 108, no. 8 (August 2023): 085409. https://doi.org/10.1103/PhysRevB.108.085409. | |
| ISSN | 2469-9969 | |
| URL | https://udspace.udel.edu/handle/19716/33774 | |
| Language | en_US | |
| Publisher | Physical Review B | |
| Title | Crystal structure and electrical and optical properties of two-dimensional group-IV monochalcogenides | |
| Type | Article |
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