Effect of doping on the electrical properties and carrier recombination dynamics in CdTeSe material

This study uses density functional theory (DFT) and non-adiabatic molecular dynamics (NAMD) methods to systematically investigate the effects of doping with different elements on the electrical properties and carrier recombination dynamics of CdTeSe (CTS) materials. The results show that doping elements significantly influence the doped systems’ formation energy, ionization energy, and conductivity of CTS materials under Cd-rich and Te-rich conditions. Specifically, doping optimizes the electronic structure and improves both p-type and n-type conductivity. Further NAMD analysis reveals that the non-adiabatic coupling (NAC) values and decoherence times (DT) of the doped systems play a crucial role in the carrier recombination process. S-substituted Te $(\text{S}_{\text {Te}})$ system exhibits a longer carrier lifetime (152.35 ns ), significantly slowing down the recombination process. These findings provide valuable theoretical guidance for optimizing CTS materials in electronic devices and detectors.