Electronic properties and phonon-limited carrier mobility in Janus CrBZTe₂ (Z = N, P, As) monolayers: A first-principles study
Vol. 135 No. 1B (2026), Original Article
Vol. 135 No. 1B (2026)

Electronic properties and phonon-limited carrier mobility in Janus CrBZTe₂ (Z = N, P, As) monolayers: A first-principles study

Original Article
https://doi.org/10.26459/hueunijns.v135i1B.8322
Published 2026-06-26
Le V. Hung
Faculty of Physics, University of Education, Hue University, Hue, Vietnam
Tuan V. Vu
Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam
Andrey I. Kartamyshev
Faculty of Mechanical, Electrical, and Computer Engineering, Van Lang School of Technology, Van Lang University, Ho Chi Minh City, Vietnam
Nguyen N. Hieu*
Institute of Research and Development, Duy Tan University, Da Nang, Vietnam
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Keywords

2D Janus materials
Electronic properties
Phonon scattering
Carrier mobility
Density functional theory

How to Cite

1.
Le VH, Vu TV, Kartamyshev AI, Nguyen NH. Electronic properties and phonon-limited carrier mobility in Janus CrBZTe₂ (Z = N, P, As) monolayers: A first-principles study. hueuni-jns [Internet]. 2026Jun.26 [cited 2026Oct.1];135(1B):103-12. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/8322
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Abstract

In this work, we systematically investigate the structural, electronic, and carrier transport properties of Janus CrBZTe2 (Z = N, P, and As) monolayers by using density functional theory. The calculations indicate that these Janus materials are dynamically and energetically stable, suggesting that they could be synthesised via conventional experimental techniques. While a CrBNTe2 monolayer exhibits metallic behaviour, CrBPTe2 and CrBAsTe2 monolayers are direct band-gap semiconductors with relatively small band gaps of 0.83 and 0.72 eV, respectively, as obtained from HSE06 hybrid functional calculations. The out-of-plane structural asymmetry gives rise to a difference in the vacuum levels between the two surfaces of the proposed Janus CrBZTe2 materials. Carrier mobility is further analysed by considering multiple scattering mechanisms to ensure reliable transport predictions. The results show that the semiconducting monolayers exhibit relatively low carrier mobility, with transport primarily limited by acoustic deformation-potential scattering. These findings provide fundamental insights into the physical properties of Janus monolayers and highlight their potential for future electronic applications.

https://doi.org/10.26459/hueunijns.v135i1B.8322
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