Exploring vibrational properties, Rashba spin splitting, and phonon-limited carrier mobility in Janus WBPX2 (X = S, Se, Te) monolayers

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요약

RSC Adv., 2026, 16,27232-27241DOI: 10.1039/D6RA02529C, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tuan V. Vu, Le T. Hoa, Huynh V. Phuc, A. I. Kartamyshev, Nguyen N. Hieu, Vo T. T. ViThe search fo…

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Exploring vibrational properties, Rashba spin splitting, and phonon-limited carrier mobility in Janus WBPX2 (X = S, Se, Te) monolayers

* Corresponding authors

a Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam
E-mail: [email protected]

b Faculty of Mechanical, Electrical, and Computer Engineering, Van Lang School of Technology, Van Lang University, Ho Chi Minh City, Vietnam

c Faculty of Physics and Chemistry, The University of Danang – University of Science and Education, Da Nang, Vietnam

d Division of Physics, School of Education, Dong Thap University, Dong Thap, Vietnam

e Institute of Research and Development, Duy Tan University, Da Nang 550000, Vietnam
E-mail: [email protected]

f Faculty of Natural Science, Duy Tan University, Da Nang 550000, Vietnam

g Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue, Vietnam
E-mail: [email protected]

Abstract

The search for multifunctional two-dimensional Janus semiconductors has attracted increasing attention due to their potential in next-generation nanoelectronic and spintronic technologies. In this work, we present a comprehensive first-principles investigation of the structural stability, vibrational characteristics, electronic properties, and carrier transport behavior of Janus WBPX2 (X = S, Se, Te) monolayers. The calculated cohesive energies, phonon dispersions, and ab initio molecular dynamics simulations confirm the energetic and thermodynamic stability of all proposed structures. Electronic structure analysis reveals that WBPX2 monolayers are semiconductors with moderate band gaps. When spin–orbit coupling is included, noticeable spin splitting appears in the electronic bands, and the WBPX2 monolayers exhibit a pronounced Rashba effect, indicating strong potential for spintronic applications. Carrier transport analysis further shows that the intrinsic carrier mobility in these systems is relatively low and is primarily limited by acoustic deformation potential scattering. These findings provide deeper insight into the fundamental transport behavior of Janus WBPX2 monolayers and highlight their promising suitability for emerging two-dimensional electronic and spintronic technologies.