Ab Initio Modeling of the Electronic and Energy Structure and Opening the Band Gap of a 4p-Element-Doped Graphene Monolayer

2020 ◽  
Vol 49 (5) ◽  
pp. 314-323
Author(s):  
M. M. Asadov ◽  
S. S. Guseinova ◽  
V. F. Lukichev
Keyword(s):  
Ab Initio ◽  
Band Gap ◽  
Energy Structure ◽  
Graphene Monolayer ◽  
Ab Initio Modeling ◽  
Doped Graphene

Ab initio modeling of 2D and quasi-2D lead organohalide perovskites with divalent organic cations and a tunable band gap

2020 ◽  
Vol 22 (36) ◽  
pp. 20573-20587
Author(s):  
Alberto Fraccarollo ◽  
Alberto Zoccante ◽  
Leonardo Marchese ◽  
Maurizio Cossi
Keyword(s):  
Ab Initio ◽  
Band Gap ◽  
Organic Cations ◽  
2D Systems ◽  
Structure And Properties ◽  
Lead Iodide ◽  
Ab Initio Modeling ◽  
Inorganic Layers ◽  
Tunable Band Gap

We describe theoretically the structure and properties of layered lead organohalide perovskites, considering purely bi-dimensional (2D) PbI4 layers, and quasi-2D systems where the inorganic layers are formed by more than one lead iodide sheet.

Band gap engineering in doped graphene nanoribbons: An ab initio approach

2013 ◽  
Vol 154 ◽  
pp. 69-71 ◽  
Author(s):  
Satyendra Singh Chauhan ◽  
Pankaj Srivastava ◽  
A.K. Shrivastava
Keyword(s):  
Ab Initio ◽  
Band Gap ◽  
Graphene Nanoribbons ◽  
Band Gap Engineering ◽  
Doped Graphene ◽  
Ab Initio Approach

Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

2013 ◽  
Vol 135 (49) ◽  
pp. 18252-18255 ◽  
Author(s):  
Itamar Borges ◽  
Adélia J. A. Aquino ◽  
Andreas Köhn ◽  
Reed Nieman ◽  
William L. Hase ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Band Gap ◽  
Organic Semiconductors ◽  
Low Band Gap ◽  
Ab Initio Modeling

Ab Initio Design of 2D Hybrid Organohalide Perovskites with Tunable Band Gap

2017 ◽  
Author(s):  
Maurizio Cossi ◽  
Alberto Fraccarollo ◽  
Leonardo Marchese
Keyword(s):  
Ab Initio ◽  
Band Gap ◽  
Tunable Band Gap

Ab initio modeling of boron clustering in silicon

2000 ◽  
Vol 77 (13) ◽  
pp. 2018-2020 ◽  
Author(s):  
Xiang-Yang Liu ◽  
Wolfgang Windl ◽  
Michael P. Masquelier
Keyword(s):  
Ab Initio ◽  
Ab Initio Modeling

Measurement and ab initio modeling of the inelastic neutron scattering of solid N-methylformamide

1998 ◽  
Vol 108 (1) ◽  
pp. 351-358 ◽  
Author(s):  
Petr Bouř ◽  
Cheok N. Tam ◽  
Jana Sopková ◽  
Frans R. Trouw
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Ab Initio Modeling
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