The Effect of Carbon Defects in the Coal–Pyrite Vacancy on the Electronic Structure and Optical Properties: A DFT + U Study

Pyrite is a mineral often associated with coal in coal seams and is a major source of sulfur in coal. Coal–pyrite is widely distributed, easily available, low-cost, and non-toxic, and has high light absorption coefficient. So, it shows potential for various applications. In this paper, the density-functional theory (DFT + U) is used to construct coal–pyrite with carbon doped in the sulfur and iron vacancies of pyrite. The effects of different carbon defects, different carbon doping concentrations, and different doping distributions in the same concentration on the electronic structure and optical properties of coal–pyrite were studied. The results show that the absorption coefficient and reflectivity of coal–pyrite, when its carbon atom substitutes the iron and sulfur atoms in the sulfur and iron vacancies, are significantly higher than those of the perfect pyrite, indicating that coal–pyrite has potential for application in the field of photovoltaic materials. When carbon is doped in the sulfur vacancy, this impurity state reduces the width of the forbidden band; with the increase in the doping concentration, the width of the forbidden band decreases and the visible-light absorption coefficient increases. The distribution of carbon impurities impacts the band gap but has almost no effect on the light absorption coefficient, complex dielectric function, and reflectivity, indicating that the application of coal–pyrite to photovoltaic materials should mainly consider the carbon doping concentration instead of the distribution of carbon impurities. The research results provide a theoretical reference for the application of coal–pyrite in the field of photoelectric materials.