Molecular structure-property engineering of low-band-gap copolymers, based on fluorene, for efficient bulk heterojunction solar cells: A density functional theory study

2012 ◽  
Vol 53 (5) ◽  
pp. 1040-1052 ◽  
Author(s):  
A. Mabrouk ◽  
A. Azazi ◽  
K. Alimi
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Solar Cells ◽  
Band Gap ◽  
Density Functional ◽  
Bulk Heterojunction ◽  
Density Functional Theory Study ◽  
Structure Property ◽  
Functional Theory ◽  
Heterojunction Solar Cells

N-Alkylthienopyrroledione versus benzothiadiazole pulling units in push–pull copolymers used for photovoltaic applications: density functional theory study

2016 ◽  
Vol 18 (2) ◽  
pp. 1017-1024 ◽  
Author(s):  
Jamin Ku ◽  
Yeongrok Gim ◽  
Yves Lansac ◽  
Yun Hee Jang
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Band Gap ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Bulk Heterojunction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Low Band Gap ◽  
Photovoltaic Applications

Low-band-gap push–pull copolymers are promising donor materials for bulk heterojunction organic solar cells.

Density Functional Theory Study on Energy Band Gap of Armchair Silicene Nanoribbons with Periodic Nanoholes

MRS Advances ◽  
2016 ◽  
Vol 1 (22) ◽  
pp. 1613-1618 ◽  
Author(s):  
Sadegh Mehdi Aghaei ◽  
Irene Calizo
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Energy Band ◽  
Quantum Confinement ◽  
Density Functional ◽  
Quantum Confinement Effect ◽  
Density Functional Theory Study ◽  
Energy Band Gap ◽  
Functional Theory ◽  
Silicene Nanoribbons

ABSTRACTIn this study, density functional theory (DFT) is employed to investigate the electronic properties of armchair silicene nanoribbons perforated with periodic nanoholes (ASiNRPNHs). The dangling bonds of armchair silicene nanoribbons (ASiNR) are passivated by mono- (:H) or di-hydrogen (:2H) atoms. Our results show that the ASiNRs can be categorized into three groups based on their width: W = 3P − 1, 3P, and 3P + 1, P is an integer. The band gap value order changes from “EG (3P − 1) < EG (3P) < EG (3P + 1)” to “EG (3P + 1) < EG (3P − 1) < EG (3P)” when edge hydrogenation varies from mono- to di-hydrogenated. The energy band gap values for ASiNRPNHs depend on the nanoribbons width and the repeat periodicity of the nanoholes. The band gap value of ASiNRPNHs is larger than that of pristine ASiNRs when repeat periodicity is even, while it is smaller than that of pristine ASiNRs when repeat periodicity is odd. In general, the value of energy band gap for ASiNRPNHs:2H is larger than that of ASiNRPNHs:H. So a band gap as large as 0.92 eV is achievable with ASiNRPNHs of width 12 and repeat periodicity of 2. Furthermore, creating periodic nanoholes near the edge of the nanoribbons cause a larger band gap due to a strong quantum confinement effect.

Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study

2015 ◽  
Vol 21 (9) ◽  
Author(s):  
Fernando Mendizabal ◽  
Alfredo Lopéz ◽  
Ramiro Arratia-Pérez ◽  
Natalia Inostroza ◽  
Cristian Linares-Flores
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Sensitized Solar Cells
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