Screening of p-type transparent conducting materials for binary heavy metal chalcogenides

Abstract

This study uses density functional theory to screen p-type transparent conductive materials (TCMs) for optoelectronic applications, focusing on binary heavy metal chalcogenides. 180 materials from the Materials Project Database were analyzed for electronic structures, optical properties, and transport characteristics. 16 candidates with bandgaps between 1 and 4 eV were identified. Further hybrid functional calculations, hole effective mass evaluations, and p-type conductivity analysis revealed 8 suitable materials, with 4 showing good stability. ZnS, ZnS₂ and ZnTe performed best, with ZnTe manifesting conductivity of 240.84 S cm⁻¹. The findings offer valuable insights for developing p-type materials in optoelectronics.