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 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.

First Principles Studies on Structural, Electronic and Optical Properties of SnO2

2014 ◽  
Vol 900 ◽  
pp. 203-208 ◽  
Author(s):  
Ting Ting Shao ◽  
Fu Chun Zhang ◽  
Wei Hu Zhang
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Plane Wave ◽  
Qualitative Analysis ◽  
First Principles ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Electronic And Optical Properties

The structural, electronic, and optical properties of rutile-type SnO2 are studied by plane-wave pseudopotential density functional theory (DFT) with GGA, LDA, B3LYP and PBE0 respectively. The computing results show that the band gap getting from PBE0 and B3LYP is much more consistent with the available experimental data than that from GGA and LDA, no matter what the latter use ultra-soft pseudopotential or norm conserving pseudopotential. However, the density of state, real part and imaginary part of dielectric function calculating from every type is basically similar in qualitative analysis.

scholarly journals Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (37) ◽  
pp. 20748-20757 ◽  
Author(s):  
Sandip Haldar ◽  
Sankha Mukherjee ◽  
Chandra Veer Singh
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Comprehensive Study

Herein, we present a comprehensive study of H2 storage in alkali metal decorated and defect containing 2D borophene using density functional theory calculations..

scholarly journals Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study

2018 ◽  
Vol 2018 ◽  
pp. 1-9 ◽  
Author(s):  
Daniel Fritsch
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Lead Zirconate Titanate ◽  
Density Functional ◽  
Room Temperature ◽  
Structural Phase ◽  
Density Functional Theory Calculations ◽  
Sodium Niobate ◽  
Functional Theory ◽  
Electronic And Optical Properties

In recent years, much effort has been devoted to replace the most commonly used piezoelectric ceramic lead zirconate titanate Pb[ZrxTi1−x]O3 (PZT) with a suitable lead-free alternative for memory or piezoelectric applications. One possible alternative to PZT is sodium niobate as it exhibits electrical and mechanical properties that make it an interesting material for technological applications. The high-temperature simple cubic perovskite structure undergoes a series of structural phase transitions with decreasing temperature. However, particularly the phases at room temperature and below are not yet fully characterised and understood. Here, we perform density functional theory calculations for the possible phases at room temperature and below and report on the structural, electronic, and optical properties of the different phases in comparison to experimental findings.

scholarly journals Atomic and electronic structure of solids of Ge2Br2PN, Ge2I2PN, Sn2Cl2PN, Sn2Br2PN and Sn2I2PN inorganic double helices: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14714-14719
Author(s):  
T. K. Bijoy ◽  
P. Murugan ◽  
Vijay Kumar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Double Helices ◽  
Atomic And Electronic Structure

We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling A2B2PN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices.

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.

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.

Sign in / Sign up

Export Citation Format

Share Document