DFT study on the electronic structure and optical properties of N, Al, and N-Al doped graphene

2018 ◽  
Vol 459 ◽  
pp. 354-362 ◽  
Author(s):  
Xi Zhou ◽  
Cuihua Zhao ◽  
Guofei Wu ◽  
Jianhua Chen ◽  
Yuqiong Li
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Study ◽  
Doped Graphene

Interaction of nucleobases with silicon doped and defective silicon doped graphene and optical properties

2016 ◽  
Vol 18 (1) ◽  
pp. 295-309 ◽  
Author(s):  
Sathish Kumar Mudedla ◽  
Kanagasabai Balamurugan ◽  
Manoharan Kamaraj ◽  
Venkatesan Subramanian
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Electronic Structure Methods ◽  
Doped Graphene ◽  
Silicon Doped

The interaction of nucleobases (NBs) with the surface of silicon doped graphene (SiGr) and defective silicon doped graphene (dSiGr) has been studied using electronic structure methods.

A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles

2015 ◽  
Vol 17 (7) ◽  
pp. 5321-5327 ◽  
Author(s):  
Olga Miroshnichenko ◽  
Sami Auvinen ◽  
Matti Alatalo
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Tio2 Nanoparticles ◽  
Structural Properties ◽  
Dft Method ◽  
Dft Study ◽  
Oh Groups ◽  
Electronic And Structural Properties

The effects of on-surface OH groups on the properties of small TiO2 particles have been studied with the DFT method. The OH groups affect the geometric and electronic structure of the clusters, resulting in changes in the optical properties.

Electronic theoretical study on the influence of torsional deformation on the electronic structure and optical properties of BN-doped graphene

2018 ◽  
Vol 32 (16) ◽  
pp. 1850179
Author(s):  
Dazhi Fan ◽  
Guili Liu ◽  
Lin Wei
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Torsion Angle ◽  
Density Functional ◽  
Characteristic Peak ◽  
Torsional Deformation ◽  
Gap Opening ◽  
Doped Graphene ◽  
Medium Band

Based on the density functional theory, the effect of torsional deformation on the electronic structure and optical properties of boron nitride (BN)-doped graphene is studied by using the first-principles calculations. The band structure calculations show that the intrinsic graphene is a semi-metallic material with zero band gap and the torsional deformation has a large effect on its band gap, opening its band gap and turning it from the semi-metal to the medium band gap semiconductor. The doping of BN in graphene makes its band gap open and becomes a medium band gap semiconductor. When it is subjected to a torsional effect, it is found to have a weak influence on its band gap. In other words, the doping of BN makes the changes of the band gap of graphene no longer sensitive to torsional deformation. Optical properties show that the doping of BN leads to a significant decrease in the light absorption coefficient and reflectivity of the graphene at the characteristic peak and that of BN-doped graphene system is also weakened by torsional deformation at the characteristic peak. In the absorption spectrum, the absorption peaks of the doping system of the torsion angle of 2–20[Formula: see text] are redshifted compared with that of the BN-doped system (the torsion angle is 0[Formula: see text]). In the reflection spectrum, the two reflection peaks are all redshifted relative to that of the BN-doped system (the torsion angle is 0[Formula: see text]) and when the torsion angle exceeds 12[Formula: see text], the size relationship between the two peaks is interchanged. The results of this paper are of guiding significance for the study of graphene-based nanotube devices in terms of deformation.

DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3

2012 ◽  
Vol 407 (24) ◽  
pp. 4649-4654 ◽  
Author(s):  
Chao Zhang ◽  
Yongzhong Jia ◽  
Yan Jing ◽  
Ying Yao ◽  
Jun Ma ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Study ◽  
Co Doped

Electronic structure and optical properties of β-CuSCN: A DFT study

2020 ◽  
Vol 28 ◽  
pp. 164-167
Author(s):  
Manushi J. Patel ◽  
Sanjeev K. Gupta ◽  
P.N. Gajjar
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Study

Sulphur doping: a facile approach to tune the electronic structure and optical properties of graphene quantum dots

Nanoscale ◽  
2014 ◽  
Vol 6 (10) ◽  
pp. 5323-5328 ◽  
Author(s):  
Xueming Li ◽  
Shu Ping Lau ◽  
Libin Tang ◽  
Rongbin Ji ◽  
Peizhi Yang
Keyword(s):  
Quantum Dots ◽  
Optical Properties ◽  
Electronic Structure ◽  
Graphene Quantum Dots ◽  
Doped Graphene

Sulphur-doped graphene quantum dots emit a variety of colours.

Sign in / Sign up

Export Citation Format

Share Document