Vibrational behaviors, piezoelectricity, spin-splitting, and carrier mobility in Janus HWSZ (Z = N, P, As) monolayers

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요약

RSC Adv., 2026, 16,26303-26311DOI: 10.1039/D6RA02543A, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.A. I. Kartamyshev, Tuan V. Vu, A. A. Lavrentyev, Nguyen D. HienJanus two-dimensiona…

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Vibrational behaviors, piezoelectricity, spin-splitting, and carrier mobility in Janus HWSZ (Z = N, P, As) 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
E-mail: [email protected]

c Department of Electrical Engineering & Electronics, Don State Technical University, 344010 Rostov-on-Don, Russian Federation

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

e School of Engineering & Technology, Duy Tan University, Da Nang 550000, Vietnam

Abstract

Janus two-dimensional (2D) materials provide a versatile platform for symmetry-driven physics. However, the influence of surface functionalization on their intrinsic properties remains an open question. In this Letter, we propose and systematically investigate a class of Janus materials formed by the one-side hydrogenation of the Janus WSZ (Z = N, P, As) or HWSZ monolayers using first-principles density functional theory. Asymmetric hydrogenation acts as an additional symmetry-breaking mechanism, markedly reshaping the band structure and strengthening spin–orbit coupling. This transition yields a robust spin splitting up to 0.46 eV, highlighting the role of surface functionalization in engineering giant spin-dependent characteristics. Furthermore, the intrinsic vertical dipole induces a significant out-of-plane piezoelectric response, with the d31 coefficient reaching 0.31 pm V−1. In particular, we evaluate the electron mobility by explicitly incorporating multiple phonon scattering mechanisms to identify the fundamental transport limits.