Effects of diverse metal adsorptions on the electronic and optical properties of the β-Si3N4 (2 0 0) surface: A first-principles study.

We use first-principles calculations in this contribution to study electronic structures and optical properties, especially absorption and reflectivity spectra, dielectric constant and loss function of Li, Na, K, Be, Mg, Ca and Al adsorption behaviors on (2 0 0) surface of hexagonal silicon nitride (β-Si 3 N 4 ). The lower adsorption energy of −3.931 eV for Ca-adsorbed surface indicates that it has more excellent structural stability. The seven kinds of adsorptions are all featured by chemisorption with commonly negative value of adsorption energy, implying relatively abated capacity of defending the chemical corrosion formed by metals mentioned above. Band gaps of surfaces with different adsorptions are 0.113 eV, 0.099 eV, 0.113 eV, 0.147 eV, 0.154 eV, 0.151 eV and 0.111 eV for Li-, Na-, K-, Be-, Mg-, Ca- and Al-adsorbed surface structure, respectively, along with 0.143 eV for clean surface of β-Si 3 N 4 , which leads more efficient measures of potential for obtaining outstanding semiconductor properties for materials. Moreover, absorption spectra curve of surface drops to a lower peak value of 5.46 × 10 4  cm −1 , 4.94 × 10 4  cm −1 and 3.53 × 10 4  cm −1 for Na-, Mg- and Ca-adsorption, decreasing by 10.0%, 18.6% and 41.8% in contrast to clean surface, 6.07 × 10 4  cm −1 , respectively, in which the surface carries decreased reflectivity spectra and dielectric loss that are greatly valued and expected in solar cell industry, indicating its broader application potential in photoelectric and microelectronics devices fields. [ABSTRACT FROM AUTHOR]