Tuning the structural, electronic and adsorption properties of Au-embedded 2D WSe2 and Arsenene nanosheets: A DFT study

摘要

In this paper, we examined the adsorption of NO2, NO, and CO molecules on the Au-adsorbed WSe2 and arsenene nanosheets using the density functional theory calculations. The adsorption of Au on the hollow sites of the nanosheets was considered. Au-embedded WSe2 and arsenene nanosheets have higher sensitivity than the perfect ones for application as gas sensor for the detection of NO2, NO, and CO molecules. Based on our calculations, we found that Au-adsorbed arsenene and WSe2 systems can be effectively applied for practical sensing purposes. We also found that Au-WSe2 nanosheets strongly satisfy the requirements for toxic gas sensing due to their higher binding energies and consequently improved electronic structure and adsorption performance as compared to the Au-arsenene nanosheets. Our calculated results suggested that Au-arsenene and Au-WSe2 systems are promising nanomaterials for future gas sensor systems.