scholarly journals From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT

2020 ◽  
Vol 124 (39) ◽  
pp. 21751-21760
Author(s):  
Andres Ortega-Guerrero ◽  
Maria Fumanal ◽  
Gloria Capano ◽  
Berend Smit
Keyword(s):  
Optical Properties ◽  
Comparative Study

Comparative study on the optical properties and stability of linear and branched polysilanes

2007 ◽  
Vol 126 (2) ◽  
pp. 827-832 ◽  
Author(s):  
Nianfang Ma ◽  
Ying Yu ◽  
Zhengguang Sun ◽  
Shiqiang Huang
Keyword(s):  
Optical Properties ◽  
Comparative Study

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.

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