Electronic, optical, and magnetic properties of defect-engineered 1T-PdS2 monolayer: A first-principles investigation

Abstract

Based on first principles calculations, we scrutinized the impact of vacancies and doping on the electronic, magnetic, and optical properties of the 1T-PdS₂ monolayer. Our findings highlight the importance of noticeable behaviors arise by introducing different types of vacancies. Especially, a single palladium vacancy (V_1Pd) transforms the semiconducting nature of 1T-PdS₂ into a semi-metallic nature, while sulfur vacancies (V_1S, V_2S), and a combination of palladium and sulfur vacancy (V_1Pd+1S) maintain its semiconducting nature. The V_1Pd and V_1Pd+1S vacancies generate magnetic ground states with marvelous magnetic dipole moments of 4μ_B and 2μ_B, respectively, whereas the V_1S and V_2S defects provides nonmagnetic ground states. In addition, the defective 1T-PdS₂ monolayer presents amplified absorption efficiency in infrared region, proposing its potential applications in solar energy utilization. Most importantly, our defective system reveals red-shift phenomenon in the imaginary component of the dielectric function and absorption spectrum. These outstanding features suggests the applicability of defective 1T-PdS₂ monolayer for photovoltaic and optoelectronic applications.