AUTHOR=Andharia Eesha , Alqurashi Hind , Erikat Ihsan , Hamad Bothina , Manasreh M. O. 

TITLE=Effect of strain profiling on anisotropic opto-electronic properties of As2X3 (X =S, Te) monolayers from first principles

JOURNAL=Frontiers in Materials

VOLUME=10

YEAR=2024

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2023.1325194

DOI=10.3389/fmats.2023.1325194

ISSN=2296-8016

ABSTRACT=<p>Strain Engineering is a widely adopted approach to modulate the opto-electronic performance of 2-Dimensional (2D) materials. Recently, anisotropic Van der Waals (vdW) based 2D As<sub>2</sub>S<sub>3</sub> monolayer has gained significant attention within the scientific community due to its stability in ambient conditions. Similar compounds like As<sub>2</sub>Te<sub>3</sub> have also been theoretically explored. However, its indirect bandgap nature limits its application in optical devices. In this study, a systematic study of compressive and tensile strain on three profiles–Uniaxial along a-axis, Uniaxial along b-axis and biaxial strain from −10% to +10%, is performed for As<sub>2</sub>S<sub>3</sub> and As<sub>2</sub>Te<sub>3</sub> monolayers. Certain strain profiles like Uniaxial tensile strain of 8% along b-axis results in transition to direct bandgap material. Similarly, for As<sub>2</sub>Te<sub>3</sub>, shear strain of (−10%, +8%) along (a, b) axis results in direct bandgap material. In addition, the anisotropic optical absorption spectrum is obtained for unstrained and strained monolayers within the random phase approximation (RPA).</p>