Biaxial strain modulation of NO2 adsorption on χ3 borophene: A first-principles study

Abstract

Abstract Based on first-principles calculations, the effects of applying biaxial strain to χ3 borophene and the adsorption behavior of NO2 molecule on the surface of χ3 borophene under strain are investigated. Firstly, the pristine borophene exhibits a metallic electronic structure and the thermodynamic stability of χ3 borophene is demonstrated by molecular dynamics simulations. Different adsorption sites and orientations are selected on the χ3 surface, and the optimal adsorption is found to be the S2 conformation, which has an adsorption energy of −1.589 eV. The applied biaxial strain significantly alters the electron density distribution of the χ3 borophene surface, which is predicted to be able to achieve a modification of the adsorption properties for NO2. Finally, we investigate the NO2 adsorption behavior of χ3 borophene surfaces under 1% to 5% biaxial tensile and compressive strains. Biaxial strain is found to enhance the NO2 adsorption capacity of the χ3 borophene surface, and χ3 at 3% biaxial tensile strain has the highest adsorption energy. Therefore, these results show that χ3 borophene can be a candidate material for gas sensors and theoretically guide researchers to develop more effective sensor materials for gas sensing.