Chlorine and zinc co-doping effects on the electronic structure and optical properties of γ-CuI

The effects of chlorine (Cl) and zinc (Zn) co-doping on the electronic structure and optical properties of the zinc blende (γ) phase of copper iodide (γ-CuI) scintillator material are investigated by using first-principles density functional theory calculations. The band structure, density of states, dielectric function, absorption coefficients, and reflectivity were analyzed before and after doping. Results show co-doping significantly modifies the band structure, reduces the band gap, and generates impurity energy levels. Cl doping enhances absorption in the high energy region while reducing visible light absorption. Zn doping induces a redshift in absorption and n-type conductivity at high concentrations. With suitable co-doping ratios, the absorption coefficient and reflectivity of γ-CuI can be optimized in the visible range to improve scintillation light yield. The calculations provide guidance for co-doping γ-CuI scintillators to achieve superior detection performance. The n-type conductivity also makes doped γ-CuI promising for optoelectronic applications.