2D BeP2 monolayer: investigation of electronic and optical properties by driven modulated strain

TLDR: In this paper, the electronic and optical properties of beryllium diphosphide (BeP2) were investigated under biaxial Lagrangian strain using density functional theory.

Abstract: Recently, the two-dimensional (2D) material beryllium diphosphide (BeP2) has attracted significant attention for potential device applications due to its Dirac semimetal state, dynamic and thermal stability, and high carrier mobility. In this work, we investigated its electronic and optical properties under biaxial Lagrangian strain using density functional theory (DFT). Electronic band gaps and effective charge carrier mass were highly sensitive to the Lagrangian strain of BeP2 monolayer. The bandgaps of BeP2 varied from 0 eV to 0.30 eV for 2% to 8% strain, where the strain range is based on the final stable condition of the system. The absorption spectra for the dielectric properties show the highest absorption peaks in the infrared (IR) region. These abundant strain-dependent studies of the BeP2 monolayer provide guidelines for its application in infrared sensors and devices.