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

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.