Tellurium Doping and the Structural, Electronic, and Optical Properties of NaYS(2(1–x))Te(2x) Alloys

[Image: see text] New ternary and quaternary NaYS(2(1–x))Te(2x) alloys (with x = 0, 0.33, 0.67, and 1) are proposed as promising candidates for photon energy conversion in photovoltaic applications. The effects of Te doping on crystal, spectral, and optical properties are studied within the framework of periodic density functional theory. Increasing Te content decreases the band gap (E(g)) considerably (from 3.96 (x = 0) to 1.62 eV (x = 0.67)) and fits a quadratic model (E(g)(x) = 3.96–6.78x + 4.70x(2), (r(2) = 0.96, n = 4)). The band gap of 1.62 eV makes the NaYS(0.67)Te(1.33) alloy ideal for photovoltaic applications for their ability to absorb in the visible segment of the sunlight spectrum. The calculated exciton binding energies are 9.78 meV for NaYS(1.33)Te(0.67) and 6.06 meV for NaYS(0.67)Te(1.33). These values of the order of the thermal energy at room temperature suggest an easily dissociable hole–electron pair. The family of NaYS(2(1–x))Te(2x) alloys are, therefore, promising candidates for visible photocatalytic devices and worthy of further experimental and theoretical investigations.