Band gap engineering of graphenylene by hydrogenation and halogenation: a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (87) ◽  
pp. 70766-70771 ◽  
Author(s):  
Wei Liu ◽  
Mao-sheng Miao ◽  
Jing-yao Liu
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Band Gap Engineering ◽  
Wide Range

Density functional theory study shows that by controlling the concentration of adsorbate atoms, the band gap of graphenylene could be tuned in a wide range, from 0.075 to 4.98 eV by hydrogenation and 0.024 eV to 4.87 eV by halogenation.

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.

Band gap engineering of ZnO substituted with nitrogen and fluorine, ZnO1−3xN2xFx: a hybrid density functional study

RSC Advances ◽  
2016 ◽  
Vol 6 (101) ◽  
pp. 99088-99095 ◽  
Author(s):  
S. Kumar ◽  
Durgesh Kumar Sharma ◽  
S. Auluck
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Band Gap Engineering ◽  
Hybrid Density Functional ◽  
Co Doped

A series of first principles calculations within density functional theory (DFT) have been performed for ZnO, co-doped with N and F with the aim of engineering the band gap and improving its application to photo-absorption activity.

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