scholarly journals Controlling the electronic and optical properties of HfS2 mono-layers via lanthanide substitutional doping: a DFT+U study

RSC Advances ◽  
2020 ◽  
Vol 10 (27) ◽  
pp. 15670-15676 ◽  
Author(s):  
K. O. Obodo ◽  
G. Gebreyesus ◽  
C. N. M. Ouma ◽  
J. T. Obodo ◽  
S. O. Ezeonu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Mono Layer ◽  
Substitutional Doping ◽  
Dopant Atoms

Density functional theory with the Hubbard U parameter calculations were carried out to investigate the structural, electronic and optical properties of lanthanide dopant atoms in the HfS2 mono-layer..

scholarly journals Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

2021 ◽  
pp. 413061
Author(s):  
Shahran Ahmed ◽  
Sadiq Shahriyar Nishat ◽  
Alamgir Kabir ◽  
A.K.M. Sarwar Hossain Faysal ◽  
Tarique Hasan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties

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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