Laboratoire Énergies et Mécanique Théorique et Appliquée

Influence of atomic vacancies on the electronic and mechanical properties of two-dimensional <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>AsBiSe</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:math> monolayers

Using first-principles calculations and ab initio molecular dynamics, we investigate the formation of atomic vacancies in the monolayer ${\mathrm{AsBiSe}}_{3}$ and its consecutive effect on electronic and mechanical properties. The calculated formation energies reveal that Se vac...