Optoelectronic Properties of Polycyclic Benzenoid Hydrocarbons of Various Sizes and Shapes for Donor‐π‐Acceptor Systems: A DFT Study

2021 ◽  
Vol 6 (11) ◽  
pp. 2760-2769
Author(s):  
Ramachandran Rakhi ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Optoelectronic Properties ◽  
Dft Study ◽  
Benzenoid Hydrocarbons

A DFT study on optoelectronic properties of near-infrared In0.53Ga0.47As (001), (011) and (111) surfaces

2021 ◽  
Vol 149 ◽  
pp. 106771
Author(s):  
Qianglong Fang ◽  
Yang Shen ◽  
Zesen Liu ◽  
Xiaodong Yang ◽  
Shuqin Zhang ◽  
...  
Keyword(s):  
Near Infrared ◽  
Optoelectronic Properties ◽  
Dft Study

scholarly journals Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Zinc Phthalocyanine ◽  
Dye Sensitized ◽  
Td Dft ◽  
Quantum Chemical Approach ◽  
Sensitized Solar Cells

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

Tuning the Optoelectronic Properties of Superalkali (Li3o) Doped Phosphorene: A Dft Study

2020 ◽  
Author(s):  
Ayesha Hanif ◽  
Rasheed Ahmad Khera ◽  
Khurshid Ayub ◽  
Javed Iqbal
Keyword(s):  
Optoelectronic Properties ◽  
Dft Study

Polypyrrole derivatives for optoelectronic applications: a DFT study on the influence of side groups

2019 ◽  
Vol 21 (32) ◽  
pp. 17729-17739 ◽  
Author(s):  
Alex Pifer Coleone ◽  
Leonardo Gois Lascane ◽  
Augusto Batagin-Neto
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Optical And Electronic Properties ◽  
Optoelectronic Applications

DFT calculations were used to evaluate the effect of side groups on the structural, optical and electronic properties of 3-substituted PPy derivatives. Simple relationships between the optoelectronic properties and Hammet parameters are proposed.

Atomic structure and optoelectronic properties of In0.53Ga0.47As (100) reconstruction surfaces: A DFT study

Optik ◽  
2017 ◽  
Vol 135 ◽  
pp. 290-297 ◽  
Author(s):  
Jing Guo ◽  
Yuanyuan Li ◽  
Jing Zhao ◽  
Lei Zhou
Keyword(s):  
Atomic Structure ◽  
Optoelectronic Properties ◽  
Dft Study

The optoelectronic properties of Eu/F-codoped tin oxide, an experimental and DFT study

2021 ◽  
Author(s):  
F. Mondaca ◽  
F.A. Calderón ◽  
S. Conejeros ◽  
A.I. Mtz-Enriquez
Keyword(s):  
Tin Oxide ◽  
Optoelectronic Properties ◽  
Dft Study

scholarly journals A DFT study of structural, magnetic, elastic and optoelectronic properties of lanthanide based XAlO3 (X=Nd, Gd) compounds

2020 ◽  
Vol 9 (6) ◽  
pp. 16488-16496
Author(s):  
Mehwish K. Butt ◽  
Muhammad Yaseen ◽  
Ijaz A. Bhatti ◽  
Javed Iqbal ◽  
Misbah ◽  
...  
Keyword(s):  
Optoelectronic Properties ◽  
Dft Study
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