The population analysis for Mulliken charge transfer showed that − 0.172e was transferred from BAs surface to the O 2 gas molecule, suggesting that O 2 gas molecule acted as an acceptor. It was obvious that an extra line crossed the zero point and reduced the band gap O 2 gas molecule had a peak at − 1 to 0 eV and had an effect on the density of states above the Fermi level. The total band structure and DOS for O 2/BAs were plotted in Fig. The adsorption energy of O 2/BAs was − 0.35 eV, and the distance of the O 2-BAs was 2.90 Å. O 2 adsorption: O 2 gas molecule tended to adsorb on the central point. The results suggested that monolayer BAs possessed great potential for SO 2 sensing application. Our work demonstrated the apparent adsorption behavior, moderate charge transfers, and unique transmission characteristics of SO 2 adsorption on BAs.
We predicted the adsorption properties of atmospheric gases (e.g., CO 2, O 2, N 2, H 2O, NO, NO 2, NH 3, CO, and SO 2) on BAs based on first principle calculations. In this work, we firstly investigated the gas sensing properties to fully exploit the possibilities of BAs as gas sensors by density functional theory (DFT) calculations. Kamaraj and Venkatesan studied the structure and electronic properties of the BAs by the DFT and LDA although considerable progress had been made in the experimental synthesis and theoretical study of BAs, the results of BAs nanosheets endowed the system with promising applications in nanoelectronics and photovoltaics. showed the adsorption of most gas molecules on pure BP and doped BP by first principle study and concluded that N-BP was more suitable as a gas sensor for SO 2, NO, and NO 2 due to the existence of the desorption process. presented adsorption of H 2O, CO 2, CO, H 2, and N 2 on (10–10) surfaces of pristine and Zn-doped GaAs nanowires the effect of the adsorption of CO 2 and N 2 on absorption coefficients was the largest. discovered AlN(0001) was a powerful catalyst for high-pressure-high-temperature synthesis of ammonia, and the work also confirmed the possibility of the efficient synthesis of ammonia at the AlN(0001) surface. We had found more and more the groups of III–V element materials, for example, BN, AlN, GaN, GaAs, and BP, and it has more and more studies for the gas molecules by theoretical calculation.
The promising potential applications of 2D materials were well documented in recent studies these materials had been used to recognize various biomolecules, pollutants, and gas molecules to develop suitable sensing devices. The groups of III–V elements have excellent properties, such as excellent photoelectric properties, mechanical properties, and large band gap. BAs (hexagonal boron arsenide) is composed of groups III and V elements.