Structural, electronic and polarization properties of 2D Janus MXY (M = Hf; X = S, Se; Y = Te) monolayers

Authors

Angel Mae Apurado ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Hermina Lizzette C. Lim ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Christian P. Crisostomo ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Alexandra B. Santos-Putungan ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Allan Abraham B. Padama ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Shi-Hsin Lin ⋅ TW Department of Materials and Optoelectronic Science, National Sun Yat-sen University, Taiwan
Darwin B. Putungan ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

In this work, the structural, electronic and polarization properties of 2D Janus MXY (M = Hf; X = S, Se; Y = Te) monolayers were calculated and analyzed via density functional theory calculations. Results indicate that both 2D HfSTe and HfSeTe possess metallic band structures, and that their structural parameters are close in values implying that a difference in the X atom configuration does not significantly impact the lattice constant. It is found that charge distribution asymmetry due to different atomic layer configurations resulted to a net dipole moment perpendicular to the surface, which is very sensitive to changes in the net charge transfer to the X and Y atoms. Such observation could be tapped in the design of 2D Janus monolayers with the desired controllability of properties that can be influenced by polarization.

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Issue

2022: Proceedings of the 40th Samahang Pisika ng Pilipinas Physics Conference

Article ID

SPP-2022-3E-05

Section

Condensed Matter Physics and Materials Science

Published

2022-10-04

How to Cite

[1]

AM Apurado, HLC Lim, CP Crisostomo, AB Santos-Putungan, AAB Padama, S-H Lin, and DB Putungan, Structural, electronic and polarization properties of 2D Janus MXY (M = Hf; X = S, Se; Y = Te) monolayers, Proceedings of the Samahang Pisika ng Pilipinas 40, SPP-2022-3E-05 (2022). URL: https://proceedings.spp-online.org/article/view/SPP-2022-3E-05.