Contrastive band gap engineering of strained graphyne nanoribbons with armchair and zigzag edges

RSC Advances ◽  
2015 ◽  
Vol 5 (73) ◽  
pp. 59344-59348 ◽  
Author(s):  
Xin Cong ◽  
Yiming Liao ◽  
Qiji Peng ◽  
Yidan Yang ◽  
Chuan Cheng ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Band Structures ◽  
Band Gap Engineering

By using first-principles calculations, the band structures of graphyne nanoribbons with armchair (a-GNRs) and zigzag (z-GNRs) edges under various strains are investigated.

Tuning electronic properties and band gap engineering of defective carbon nanotube bundles: First principles calculations

2017 ◽  
Vol 7 (6) ◽  
pp. 516-522 ◽  
Author(s):  
Jamal Talla ◽  
Majid Abusini ◽  
Khaled Khazaeleh ◽  
Rami Omari ◽  
Mohammed Serhan ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Band Gap Engineering ◽  
Nanotube Bundles

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.

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

First-Principles Calculations of Titanium Dopants in Alumina

2005 ◽  
Vol 475-479 ◽  
pp. 3095-3098
Author(s):  
Katsuyuki Matsunaga ◽  
Teruyasu Mizoguchi ◽  
Atsutomo Nakamura ◽  
Takahisa Yamamoto ◽  
Yuichi Ikuhara
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Pseudopotential Calculations ◽  
Formation Energies

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O3 can take place due to the interaction of the defect-induced levels.

Structure and electronic properties of C2N/graphene predicted by first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28484-28488 ◽  
Author(s):  
Dandan Wang ◽  
DongXue Han ◽  
Lei Liu ◽  
Li Niu
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Gap Opening

Graphene band gap opening is achieved when integrated with C2N. C2N/graphene heterostructures are promising materials for FETs and water splitting.

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