Electronic-, Optical-, and Temperature-Dependent Carrier Mobility Simulations of Perovskite-Type Liganded PbS Quantum Dot Array

• Published in: Advances in Condensed Matter Physics Vol. 2023; pp. 1 - 10
• Main Authors: Kumakura, Kenta, Chen, Chih-Chieh, Sogabe, Tomah
• Format: Journal Article
• Language: English
• Published: New York Hindawi 17.08.2023; Hindawi Limited; Wiley
• Subjects: Algorithms; Analysis; Arrays; Carrier mobility; Density functional theory; Density functionals; Electronic structure; First principles; Green's functions; Ligands; Methods; Molecular dynamics; Optical properties; Perovskite; Perovskites; Photovoltaic cells; Quantum dots; Regression analysis; Simulation; Simulation methods; Software; Solar cells; Technology application; Temperature; Temperature dependence; Japan
• ISSN: 1687-8108; 1687-8124
• DOI: 10.1155/2023/9580055

Recent experimental results suggest that higher mobility of perovskite-type ligand passivated PbS quantum dots (QDs) could be useful for efficient solar cell applications. However, theoretical understanding of the mechanism through first principal modeling is still lacking. In this study, electronic-, optical-, and temperature-dependent carrier mobility for perovskite ligand passivated PbS QD array is calculated by using the first-principles density functional theory (DFT) combined with the nonequilibrium Green’s function (NEGF) technique and a molecular dynamics (MD)-Landauer approach. It is found that formamidinium (FA)-liganded QDs have higher mobility and enhanced optical absorption comparing to that of Cl-liganded QDs. The difference could be understood through the intermediate band featured electronic structure.