【Others Papers】Enhanced gas sensing in transition metal-doped Ga₂O₃ monolayer

      Researchers from the Xiamen University have published a dissertation titled "Enhanced gas sensing in transition metal-doped Ga₂O₃ monolayer" in Computational and Theoretical Chemistry.

Abstract

      We employed first-principles calculations to analyze the adsorption behaviors of four gases on pristine and transition metal (TM)-doped two-dimensional Ga₂O₃ (2DGO). The adsorption configurations, energies, electron transfer mechanisms, band structures, density of states, and desorption characteristics of 2DGO were examined to assess its potential as an adsorbent and gas sensor. The results revealed that pristine 2DGO exhibited the highest adsorption energy for ammonia (NH₃) among the studied gases. Furthermore, TM-doped 2DGO significantly enhanced its chemical interactions with carbon monoxide (CO), oxygen (O₂), and nitrogen dioxide (NO₂) gas molecules. Specifically, V-, Cr-, and Ni-doped 2DGO emerged as promising candidates for gas sensing applications involving O₂, NO₂, and CO/NH₃ detection, respectively, at specific temperatures.

DOI：

https://doi.org/10.1016/j.comptc.2025.115145