Study of the mechanical properties of CdS2 and its enhanced optoelectronic performance under Mn doping: a first principles study

Abstract

Using density functional theory, a first-principles calculation was conducted to investigate the optoelectronic and mechanical properties of CdS2. The material exhibits semiconductor behavior with an indirect band gap of 1.3 eV under the GGA approach, which increases to 2.4 eV with mBJ correction. The pristine sample displays ductile characteristics and ionic bonding among its constituent atoms. Substituting Mn at the Cd site reduces the energy band gap while enhancing the material’s optical response. The pure CdS2 demonstrates favorable optical properties, including significant optical absorption, which is further improved by Mn doping. These features make CdS2 a promising candidate for optoelectronic applications such as photovoltaic devices, light emitters, and detectors.