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

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...

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Published inAdvances in Condensed Matter Physics Vol. 2023; pp. 1 - 10
Main Authors Kumakura, Kenta, Chen, Chih-Chieh, Sogabe, Tomah
Format Journal Article
LanguageEnglish
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
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Abstract 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.
AbstractList 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.
Audience Academic
Author Chen, Chih-Chieh
Kumakura, Kenta
Sogabe, Tomah
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Snippet Recent experimental results suggest that higher mobility of perovskite-type ligand passivated PbS quantum dots (QDs) could be useful for efficient solar cell...
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SubjectTerms 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
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Title Electronic-, Optical-, and Temperature-Dependent Carrier Mobility Simulations of Perovskite-Type Liganded PbS Quantum Dot Array
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