Influence of different terminations on the surface properties of MB2: first principles study

Abstract

Abstract Metal diborides MB2 (M = Zr, V, Ta, Nb) are widely used in many optoelectronic devices. Investigation into their surface stability and morphology is the first and essential step in exploring their properties. In the present work, the periodic density functional theory method was performed to study the surface properties and optical properties of MB2 (M = Zr, V, Ta, Nb). The effects of different surface terminations are discussed, which indicates metal terminations have low work functions. The calculation of optical properties indicates that the four borides are suitable for spectral selective materials and optical storage materials. These findings provide valuable theoretical data for the design and application of MB2 in optoelectronic materials.