A comparison between polyethyleneimine and triethanolamine as complexing agents for PbS: Theoretical perspectives

PbS is a semiconductor with a great variety of applications. Our aim is to propose complexing agents to the chemical bath deposition technique to produce PbS thin films in the future. Thus, we have chosen to study the interaction between PbS and complexing agents. Previously, we have studied triethanolamine as a complexing agent. In this work, we proposed polyethyleneimine as complexing agent and compared the results with those of triethanolamine. The conformational analysis, geometry optimizations and frequencies were calculated at the same level of theory, MP2/LANL2DZ to confirm the isomer stabilities.