Influence of S and Se doping on the electronic characteristic and optical properties of T-carbon by first-principles calculation

Abstract

Exploring the next generation of invincible energy materials with fascinating properties is vital in the challenge of energy crisis. In this paper, we extract T-carbon as a potential candidate and have an insight into the electronic and optical properties by means of first principles. It is found that S1 position doping system is relatively more stable with the formation energy of 0.323 eV, and has the smallest bandgap value of 1.228 eV. Charge density difference maps show that the electron loss is obvious near the S atom and the covalent bond is weakened. The population analysis shows that the S atom will obtain electrons through competition, while the Se atom will lose electrons. Additionally, the peak values of [Formula: see text]2 in the doped systems decrease significantly, especially for S2 doping system, indicating that S2 doping can effectively improve the service life in related devices. Compared with the instinct system, the absorption coefficient is lower in the UV region and greater in the visible region. The peak of energy loss spectrum reduces after doping, especially for Se1 doping. The results provide a theoretical basis for the industrial application of T-carbon in the energy microdevice fields.