Effects of metal and rare earth atoms adsorption on the structural stability and optoelectronic properties of β-Si₃N₄: A first-principles study

Abstract β-Si 3 N 4 is a semiconductor material whose optoelectronic properties can be modulated through elemental doping. The structural, electronic, and optical properties of Al, Ga, In, Er, and Y adsorbed on the surface of β-Si 3 N 4 (200) were investigated based on first-principles calculations in this study. The results show that these adsorption systems exhibit excellent structural stability. Electronic structure calculations reveal that the band gap decreases upon atom adsorption, with the Y adsorption system demonstrating enhanced conductivity. Furthermore, the absorption coefficients and reflectance spectra under unpolarized light conditions were calculated and analyzed. Notably, the rare earth element adsorption systems enhance the absorption coefficient of β-Si 3 N 4 in visible light, positioning it as a potential material for solar photovoltaic devices. In contrast, the Al adsorption system shows a high reflectance, making it suitable for high-reflectivity optical films. This study theoretically explores the electronic structure and optical properties of β-Si 3 N 4 , highlighting its potential for use in optoelectronic devices.