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- Title
Density functional theory-based strain engineering of electronic optical and thermoelectric properties of A<sub>2</sub>OX (A = Ga, in and X = S, Se) monolayers.
- Authors
Khan, Fawad; Ahmad, Iftikhar; Amin, Bin; Ilyas, Muhammad; Sheraz; Khalid, Sidra; Fatima, Misbah Anwar; Abdullah
- Abstract
The realization of Janus monolayers presents an exciting opportunity to disrupt structural symmetry, opening up novel avenues in the realm of layered materials. While several ternary systems, comprising the group-III monochalcogenides, has been proposed for this purpose, the impact of oxygen interaction on the electronic, thermoelectric and optical characteristics of gallium and indium monochalcogenides has been observed. Interestingly, the concept of incorporating oxygen as a third element in ternary systems has not yet been explored extensively. Here we embark on the design and exploration of 2D A2OX (A = Ga, In and X = S, Se) monolayer through first-principles calculations. Our investigation includes the analysis of electronic band structure, optical and thermoelectric properties, revealing that Ga2OS, Ga2OSe and In2OS exhibit direct band nature. However, In2OSe is found to be metallic in unstrained condition. Moreover, the band gap in these materials can be fine-tuned through the application of tensile or compressive strain. Additionally, our analysis suggests strong optical absorption within the visible, and/or ultraviolet regions, depending on the specific system under consideration. Our findings reveal that Ga2OS and In2OS monolayers elevated power factors with application of tensile strain, rendering them as compelling candidates for applications in thermoelectric devices.
- Subjects
THERMOELECTRIC materials; ELECTRONIC band structure; MONOMOLECULAR films; OPTICAL properties; OPTICAL engineering; THERMOELECTRIC apparatus &; appliances; INDIUM; CHALCOGENS
- Publication
Applied Physics A: Materials Science & Processing, 2024, Vol 130, Issue 6, p1
- ISSN
0947-8396
- Publication type
Article
- DOI
10.1007/s00339-024-07617-1