Theoretical prediction of electronic, transport, optical, and thermoelectric properties of Janus monolayers ${\mathrm{In}}_{2}X\mathrm{O}$ ($X=\mathrm{S},\mathrm{Se},\mathrm{Te}$)

Theoretical prediction of electronic, transport, optical, and thermoelectric properties of Janus monolayers ${In}_{2} X O$ ( $X = S, Se, Te$ )

Tuan V. Vu, Chuong V. Nguyen, Huynh V. Phuc, A. A. Lavrentyev, O. Y. Khyzhun, Nguyen V. Hieu, M. M. Obeid, D. P. Rai, Hien D. Tong, and Nguyen N. Hieu

Phys. Rev. B 103, 085422 – Published 15 February 2021

Abstract

The breaking of the vertical symmetry in Janus monochalcogenides gave rise to many properties that were not present in the original monochalcogenide monolayers. However, recent papers have often focused only on Janus monochalcogenides containing S, Se, and Te elements despite that O is also one of the group VI chalcogen elements. In this paper, we systematically investigate the electronic, transport, optical, and thermoelectric properties of Janus monolayers ${In}_{2} X O$ ( $X = S, Se, Te$ ) using first-principles calculations. Based on phonon spectrum analysis and ab initio molecular dynamics simulations at room temperature, ${In}_{2} X O$ monolayers were reported to be stable. Our calculations reveal that, while ${In}_{2} SO$ is an indirect semiconductor, ${In}_{2} SeO$ exhibits a direct semiconducting characteristic, and biaxial strain can lead to the semiconductor-metal phase transition in ${In}_{2} SeO$ . Monolayer ${In}_{2} TeO$ is metal at equilibrium, and its metallic characteristics are prevented under biaxial strains. Calculations for transport properties show that the carrier mobilities of ${In}_{2} SO$ and ${In}_{2} SeO$ monolayers are highly anisotropic, and electron mobility of ${In}_{2} SO$ exceeds $3 \times 10^{3} {cm}^{2} / Vs$ . In this paper, the optical and thermoelectric properties of ${In}_{2} SO$ and ${In}_{2} SeO$ monolayers are also investigated and discussed in detail. Finally, the electronic properties of all four possible stacking configurations of the Janus bilayers are briefly calculated. Our findings not only contribute to a more general view of the physical properties of the Janus group III monochalcogenides but also recommend them as potential nanomaterials for applications in optoelectronic and thermal devices.

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Received 23 July 2020
Revised 27 January 2021
Accepted 3 February 2021

DOI:https://doi.org/10.1103/PhysRevB.103.085422

Physics Subject Headings (PhySH)

Electronic structure First-principles calculations Structural properties Thermoelectric effects

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Tuan V. Vu ^1,2,*, Chuong V. Nguyen³, Huynh V. Phuc ⁴, A. A. Lavrentyev⁵, O. Y. Khyzhun ⁶, Nguyen V. Hieu⁷, M. M. Obeid ⁸, D. P. Rai⁹, Hien D. Tong¹⁰, and Nguyen N. Hieu ^11,12,†

¹Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam
²Faculty of Electrical & Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City 700000, Vietnam
³Department of Materials Science and Engineering, Le Quy Don Technical University, Hanoi 100000, Vietnam
⁴Division of Theoretical Physics, Dong Thap University, Cao Lanh 870000, Vietnam
⁵Department of Electrical Engineering and Electronics, Don State Technical University, 1 Gagarin Square, 344010 Rostov-on-Don, Russian Federation
⁶Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, 03142 Kyiv, Ukraine
⁷Department of Physics, The University of Danang—University of Science and Education, Da Nang 550000, Vietnam
⁸Department of Non-metallic Materials, College of Materials Engineering, University of Babylon, Hilla 51001, Iraq
⁹Physical Sciences Research Center, Department of Physics, Pachhunga University College, Aizawl 796001, India
¹⁰Faculty of Engineering, Vietnamese-German University, Binh Duong 590000, Vietnam
¹¹Institute of Research and Development, Duy Tan University, Da Nang 550000, Vietnam
¹²Faculty of Natural Sciences, Duy Tan University, Da Nang 550000, Vietnam

^*vuvantuan@tdtu.edu.vn
^†Corresponding author: hieunn@duytan.edu.vn

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Vol. 103, Iss. 8 — 15 February 2021

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Physical Review B

covering condensed matter and materials physics

Theoretical prediction of electronic, transport, optical, and thermoelectric properties of Janus monolayers ${In}_{2} X O$ ( $X = S, Se, Te$ )

Tuan V. Vu, Chuong V. Nguyen, Huynh V. Phuc, A. A. Lavrentyev, O. Y. Khyzhun, Nguyen V. Hieu, M. M. Obeid, D. P. Rai, Hien D. Tong, and Nguyen N. Hieu

Phys. Rev. B 103, 085422 – Published 15 February 2021

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Physical Review B

covering condensed matter and materials physics

Theoretical prediction of electronic, transport, optical, and thermoelectric properties of Janus monolayers In2XO (X=S,Se,Te)

Tuan V. Vu, Chuong V. Nguyen, Huynh V. Phuc, A. A. Lavrentyev, O. Y. Khyzhun, Nguyen V. Hieu, M. M. Obeid, D. P. Rai, Hien D. Tong, and Nguyen N. Hieu

Phys. Rev. B 103, 085422 – Published 15 February 2021

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Theoretical prediction of electronic, transport, optical, and thermoelectric properties of Janus monolayers ${In}_{2} X O$ ( $X = S, Se, Te$ )