First-principles study of electronic transport and optical properties of penta-graphene, penta-SiC2 and penta-CN2

RSC Advances ◽  
2016 ◽  
Vol 6 (56) ◽  
pp. 50867-50873 ◽  
Author(s):  
Golibjon R. Berdiyorov ◽  
Mohamed El-Amine Madjet
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Optoelectronic Properties ◽  
The Other ◽  
Functional Theory ◽  
First Principles Study

Optoelectronic properties of penta-graphene, penta-SiC2 and penta-CN2 are studied using density functional theory. Penta-SiC2 shows enhanced electronic transport and optical properties compared to the other systems.

scholarly journals Outstanding elastic, electronic, transport and optical properties of a novel layered material C4F2: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23280-23287
Author(s):  
Tuan V. Vu ◽  
Huynh V. Phuc ◽  
Sohail Ahmad ◽  
Vo Quang Nha ◽  
Chu Van Lanh ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Bilayer Graphene ◽  
Layered Material ◽  
Functional Theory ◽  
First Principles Study

Motivated by transformation of AB-stacking bilayer graphene into fluorinated single-layer diamond (fluorinated diamane C4F2), we investigate the structural, elastic, electronic, transport, and optical properties of fluorinated diamane C4F2 using density functional theory.

SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study

2016 ◽  
Vol 4 (42) ◽  
pp. 10082-10089 ◽  
Author(s):  
Xianping Chen ◽  
Xiang Sun ◽  
D. G. Yang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
First Principles Study

The structure along with the electronic and optical properties of a SiGe/BN monolayer heterostructure were theoretically researched using density functional theory calculations.

scholarly journals Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52449-52455 ◽  
Author(s):  
Qiang Zhao ◽  
Zheng Zhang ◽  
Xiaoping Ouyang
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Calculation Method ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

scholarly journals Electronic and optical properties of silicene on GaAs(111) with hydrogen intercalation: a first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (26) ◽  
pp. 16040-16050
Author(s):  
Ting Yu ◽  
He Zhang ◽  
Dan Li ◽  
Yanwu Lu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
First Principles Study ◽  
Hydrogen Intercalation

In this paper, we investigated the electronic and optical properties of silicene on GaAs(111) substrates (silicene/HGaAs) on the basis of first-principles density functional theory.

Vibrational and Optical Identication of GeO2 and GeO Single Layers: A First-Principles Study

2021 ◽  
Author(s):  
Yigit Sozen ◽  
Mehmet Yagmurcukardes ◽  
Hasan Sahin
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study

In the present work, the identication of two hexagonal phases of Germanium Oxides (namely GeO2 and GeO) through the vibrational and optical properties have been reported using density functional theory...

Optical properties of P and Al doped silicene: a first principles study

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 41-50 ◽  
Author(s):  
Ritwika Das ◽  
Suman Chowdhury ◽  
Arnab Majumdar ◽  
Debnarayan Jana
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
First Principles Study ◽  
Hexagonal Network

Various optical properties of two dimensional buckled silicene have been explored using spin unpolarized density functional theory by incorporating doping with phosphorous and aluminium atoms in the hexagonal network of pristine buckled silicene.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

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