Monolayer Penta-BeAs₂: A Promising 2D Materials for Toxic Gas Sensor with High Selectivity.

ABSTRACT: The discovery of novel materials with high gas sensing selectivity is a key driver of gas sensor technology. Based on the recently reported two-dimensional (2D) pentagonal BeP₂, we introduce penta-BeAs₂ as a new member of the pentagonal family of materials for toxic gas sensors based on density functional theory (DFT). For electronic applications, a band structure calculation showed that penta-BeAs₂ has indirect band gaps of 0.38 and 0.79 eV, using GGA-PBE or HSE functionals. Stability analysis confirmed that penta-BeAs₂ is dynamically, mechanically, and thermally stable. The adsorption of toxic gases (CO, NO, and NO₂) and nontoxic gases (H₂, N₂, H₂O, and CO₂) on the penta-BeAs₂ mo

SUBMITTER: Sringamprom S 

PROVIDER: S-EPMC11492173 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature