Theoretical Analysis of the DOS and Band Structural Properties of Ti1-XSnxO2 Solid Solutions

2012 ◽  
Vol 465 ◽  
pp. 33-36
Author(s):  
Zhi Dong Lin ◽  
Wen Long Song ◽  
Ju Cheng Zheng
Keyword(s):  
Band Gap ◽  
Solid Solutions ◽  
Density Functional ◽  
Wide Band ◽  
Low Energy ◽  
Low Density ◽  
First Principle ◽  
Wide Band Gap ◽  
Functional Theory ◽  
First Principle Calculations

The band structure and density of states (DOS) of Ti1-xSnxO2 solid solutions with x=0, 1/8, 1/4, 1/2 and 1 were investigated by means of the first-principle calculations based on density functional theory. The result indicated that band gap and Fermi level of TiO2-SnO2 vary continuously from those of pure TiO2 to those of Sn content increasing. In addition, the DOS moves towards low energy and the bang gap is broadened with growing value of x. The wide band gap and the low density of the states in the conduction band result in the enhancement of photoactivity in Ti1-xSnxO2.

Ab initio calculations of electronic and optical properties in O-doped LiF crystal

Open Physics ◽  
2008 ◽  
Vol 6 (2) ◽  
Author(s):  
Meili Guo ◽  
Xiaodong Zhang ◽  
Hongen Gu ◽  
Na Wang
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Band Gap ◽  
Optical Constants ◽  
Wide Band ◽  
Low Energy ◽  
Experimental Result ◽  
First Principle ◽  
Wide Band Gap ◽  
Electronic And Optical Properties

AbstractWe present a first-principle study of electronic and optical properties in pure LiF and O-doped LiF crystals. The pure LiF crystal exhibits a wide band gap while the O-doped LiF crystal shows the less band gap due to the contribution of O 2p. Some optical constants, such as dielectric functions, reflectivity and the refractive index, have been performed. The calculated reflectivity and refractive index from the pure LiF crystal agree with the experimental and recently calculated results in the low-energy range. Meanwhile, the optical properties have also been predicted from the O-doped LiF crystal. The absorption band in 200 nm has been observed, which is relatively close to the experimental result.

scholarly journals Ab Initio Study of MgTe Self-Interstitial (Mgi and Tei): A Wide Band Gap Semiconductor

2017 ◽  
Vol 16 ◽  
pp. 47-51
Author(s):  
Emmanuel Igumbor ◽  
Ezekiel Omotoso ◽  
Walter Ernst Meyer
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Defect Formation ◽  
Local Density ◽  
Wide Band ◽  
Shallow Donor ◽  
Generalized Gradient ◽  
Wide Band Gap ◽  
Functional Theory ◽  
Formation Energies

We present results of defect formation energies and charge state thermodynamic transition levels of Mg and Te interstitials in MgTe wurzite structure. We use the generalized gradient approximation and local density approximation functionals in the framework of density functional theory for all calculations. The formation energies of the Mg and Te interstitials in MgTe for both the tetrahedral and hexagonal configurations were obtained. The Mg and Te interstitials in MgTe depending on the functional, introduced transition state levels that are either donor or acceptor within the band gap of the MgTe. The Te interstitial exhibit charge states controlled metastability, negative-U and DX centre properties. The Mg interstitial acts as deep or shallow donor and there is no evidence of acceptor levels found for the Mg interstitial.

scholarly journals Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9522-9532 ◽  
Author(s):  
Sajad Ahmad Dar ◽  
Ramesh Sharma ◽  
Vipul Srivastava ◽  
Umesh Kumar Sakalle
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Double Perovskite ◽  
Wide Band ◽  
Wide Band Gap ◽  
Functional Theory

In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties using density-functional theory (DFT).

STUDY OF THE ELECTRONIC PROPERTIES OF CrO2 USING DENSITY FUNCTIONAL THEORY

2010 ◽  
Vol 24 (20) ◽  
pp. 2187-2193 ◽  
Author(s):  
M. P. GHIMIRE ◽  
SANDEEP ◽  
R. K. THAPA
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Wide Band ◽  
Local Spin Density Approximation ◽  
Wide Band Gap ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Rutile Structure ◽  
Half Metallic ◽  
Direct Band

CrO 2 has a wide band gap for "down" spins and the Fermi level lies in the middle of the band gap. Calculations based on the local-spin density approximation (LSDA) has been performed to investigate the electronic and physical properties of CrO 2 in the rutile structure (P42/mnm). We considered the semicore electrons as valence electrons and found that CrO 2 appears to be half-metallic with a direct band gap of 1.8 eV in spin-down and has metallic behavior in spin-up configurations.

Difference in Electronic Structure between Diamond and Graphite

2012 ◽  
Vol 229-231 ◽  
pp. 74-77 ◽  
Author(s):  
Jian Hong Gong ◽  
Shu Xia Lin ◽  
Wang Li ◽  
Jun Gao
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Transition Energy ◽  
Wide Band ◽  
Direct Transition ◽  
Wide Band Gap ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Structural And Electronic Properties

The structural and electronic properties of diamond and graphite were investigated by the first-principles total-energy pseudopotential method based on density functional theory. The band structure, DOS and PDOS were calculated. Results showed that diamond had a wide band gap, and its direct transition energy is 6.0 eV. But graphite’s band gap is about zero, meaning without transition energy. That explains the reasons of diamond acting as an insulator but graphite acting as a conductor. DOS and PDOS analysis results indicate both diamond and graphite are sp hybridization and p states contribute mostly to the bonding of crystal. While their covalent bonds style are different.

Advent of a Wide-Band-Gap Semiconducting Low-Density Material Possessing Significantly High Specific Hardness

2020 ◽  
Vol 29 (7) ◽  
pp. 4187-4196
Author(s):  
Arvind Kumar Jaiswal ◽  
Barnali Maji ◽  
Jitamanyu Chakrabarty ◽  
Chandan Mondal ◽  
Joydeep Maity
Keyword(s):  
Band Gap ◽  
Wide Band ◽  
Low Density ◽  
Wide Band Gap

Modification on TiO2-a Photosensitive Material

2013 ◽  
Vol 579-580 ◽  
pp. 148-152
Author(s):  
Miao Sun ◽  
Yong Hu ◽  
Hua Guo
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Light Absorption ◽  
Potential Application ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
Photosensitive Material ◽  
The Past ◽  
Light Area

TiO2, as photosensitive materials, has attracted much attention owing to its potential application in the solution of environmental pollution during the past decades. Four doped TiO2systems were constructed and studied by using the first principle based Density Functional Theory .The results indicate that P-doped and N-doped TiO2all have better light absorption in the visible light area than pristine TiO2although the band gap of N-doped system reduced less. However, the band gap of F-doped and Cl-doped TiO2increase a little, which causing the absorption to decrease. We suggest from the results that the P atom and N atom are valuable in the modification of TiO2.

First Principles Modelling of Scroll-to-Nanotube Defect: Screw-Type Dislocation

2006 ◽  
Vol 527-529 ◽  
pp. 1583-1586 ◽  
Author(s):  
I. Suarez-Martinez ◽  
G. Savini ◽  
M.I. Heggie
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Wide Band ◽  
Interlayer Spacing ◽  
Density Functional Theory Study ◽  
Wide Band Gap ◽  
Functional Theory ◽  
Potential Applications ◽  
Wide Band Gap Semiconductors ◽  
Type Dislocation

Carbon nanotubes present interesting potential applications especially in nanoelectronics. Their electrical properties are known to be a function of their chirality. It happens that 1/3 of CNs are metallic and 2/3 are semiconductors. Narrow nanotubes are expected to be wide-band gap semiconductors. Several experimental results have shown that the thickness of a multi-wall nanotube along the axis can change, while the interlayer spacing remains fairly constant. These observations suggest the coexistence in the same tube of a scroll structure and a multi-wall nested tube. We explain this defect as a screw dislocation which by gliding transforms between these two forms. In this paper, we present a density functional theory study of the structure and energetics of screw dislocations in AA and ABC graphite, and we discuss their role in the scroll-to-nanotube transformation in multi-wall nanotubes.

scholarly journals Low-Energy-Loss Polymer Solar Cells with 14.52% Efficiency Enabled by Wide-Band-Gap Copolymers

iScience ◽  
2019 ◽  
Vol 12 ◽  
pp. 1-12 ◽  
Author(s):  
Kui Feng ◽  
Jian Yuan ◽  
Zhaozhao Bi ◽  
Wei Ma ◽  
Xiaopeng Xu ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Loss ◽  
Band Gap ◽  
Polymer Solar Cells ◽  
Wide Band ◽  
Low Energy ◽  
Wide Band Gap
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