scholarly journals Density Functional Theory Investigation of Carbon Dots as Hole-transport Material in Perovskite Solar Cells

ChemPhysChem ◽  
2018 ◽  
Vol 19 (22) ◽  
pp. 3018-3023 ◽  
Author(s):  
Sri Kasi Matta ◽  
Chunmei Zhang ◽  
Anthony P. O'Mullane ◽  
Aijun Du
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Carbon Dots ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Hole Transport ◽  
Functional Theory

A comparative study of structural, electronic and optical properties based on metal-doped methylammonium lead halidesviafirst-principles calculations

2019 ◽  
Vol 43 (24) ◽  
pp. 9453-9457 ◽  
Author(s):  
Diwen Liu ◽  
Huijuan Jing ◽  
Rongjian Sa ◽  
Kechen Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solar Cells ◽  
Comparative Study ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Metal Doped

To reduce the toxicity of Pb in perovskite solar cells, the structural stabilities, and electronic and optical properties of the mixed perovskites MAPb0.75B0.25I3(B = Mg, Ca, Sr, and Ba) were predicted using density functional theory.

scholarly journals Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials

2018 ◽  
Vol 8 (9) ◽  
pp. 1461 ◽  
Author(s):  
Qian Liu ◽  
Xiaochen Lin ◽  
Xinlan Cao ◽  
Peng Song ◽  
Fengcai Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Hole Mobility ◽  
Hole Transport ◽  
Core Structure ◽  
Level Energy ◽  
Functional Theory ◽  
The Core ◽  
Molecular Stability

Three experimental hole transport materials containing fluorine-substituted benzothiadiazole-based organic molecules (Jy5–Jy7) have been studied to explore the relationship between photoelectric performances and the core structures of hole transport materials (HTM). By employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), it was found that the substitution of the hydrogen atom by fluorine atom in the core structure can significantly boost the hole mobility; and the replacement of core structure from electron-withdrawing group to electron-donating group has strong influence on the increment of LUMO level energy, ability to preventing electron-backflow, molecular stability and oscillator strength of HTM molecules. We hope our investigation can provide theoretical guidance to reasonably optimize HTM molecules for perovskite solar cells.

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