First-Principles Study the Effects of Single Zinc or Oxygen Vacancy on the Electronic and Optical Properties of V-Doped ZnO

2011 ◽  
Vol 393-395 ◽  
pp. 114-118
Author(s):  
Qing Bo Wang ◽  
Cui Zhou
Keyword(s):  
Optical Properties ◽  
Oxygen Vacancy ◽  
Density Of States ◽  
Lower Energy ◽  
Optical Fields ◽  
Electronic Density ◽  
Electronic And Optical Properties ◽  
Vanadium Doping ◽  
Doped Zno ◽  
Materials Studio

We researched the effect of single zinc or oxygen vacancy on the electronic and optical properties of V-doped ZnO. All calculations were performed by CASTEP in materials studio software. Total energy showed that an oxygen vacancy inclined to stay at the position far from vanadium (V). A zinc vacancy preferred to localize at the position near V. The V atom substitution for zinc (Zn) introduced spin-polarization at Fermi-level. Vanadium made electronic density of states moved to lower energy. Vanadium doping broadened the density of states peaks of pure ZnO. An oxygen or Zn vacancy also broadened the density of states peaks of V-doped ZnO. The V doping introduced optical properties at lower energy. An oxygen vacancy improved lower-energy optical properties much. Our calculation provided a reference for the preparation and applications of V-doped ZnO in optical fields.

The structural, electronic and optical properties of Au–ZnO interface structure from the first-principles calculation

2018 ◽  
Vol 32 (07) ◽  
pp. 1850107 ◽  
Author(s):  
Jin-Rong Huo ◽  
Lu Li ◽  
Hai-Xia Cheng ◽  
Xiao-Xu Wang ◽  
Guo-Hua Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Interface Structure ◽  
First Principles Calculation ◽  
Total Density ◽  
Electronic Density ◽  
Electronic And Optical Properties ◽  
Interface Structures

The interface structure, electronic and optical properties of Au–ZnO are studied using the first-principles calculation based on density functional theory (DFT). Given the interfacial distance, bonding configurations and terminated surface, we built the optimal interface structure and calculated the electronic and optical properties of the interface. The total density of states, partial electronic density of states, electric charge density and atomic populations (Mulliken) are also displayed. The results show that the electrons converge at O atoms at the interface, leading to a stronger binding of interfaces and thereby affecting the optical properties of interface structures. In addition, we present the binding energies of different interface structures. When the interface structure of Au–ZnO gets changed, furthermore, varying optical properties are exhibited.

scholarly journals An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
M. I. Naher ◽  
S. H. Naqib
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Optical Parameters ◽  
Electronic Density ◽  
Electronic Band ◽  
Wide Range ◽  
Weyl Semimetals

AbstractIn recent days, study of topological Weyl semimetals have become an active branch of physics and materials science because they led to realization of the Weyl fermions and exhibited protected Fermi arc surface states. Therefore, topological Weyl semimetals TaX (X = P, As) are important electronic systems to investigate both from the point of view of fundamental physics and potential applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that both TaP and TaAs possesses low to medium level of elastic anisotropy (depending on the measure), reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature and melting temperature. The minimum thermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bond population analysis supports the bonding nature as predicted by the elastic parameters. The bulk electronic band structure calculations reveal clear semi-metallic features with quasi-linear energy dispersions in certain sections of the Brillouin zone near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding states indicates significant electronic stability of tetragonal TaX (X = P, As).The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing visible to mid-ultraviolet regions. High reflectivity over wide spectral range makes TaX suitable as reflecting coating. TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both the compounds are moderately optically anisotropic owing to the anisotropic nature of the electronic band structure. The refractive indices are very high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations.

Density functional investigation of structural, electronic and optical properties of Ge-doped ZnO

2011 ◽  
Vol 406 (20) ◽  
pp. 3926-3930 ◽  
Author(s):  
Ying-bo Lv ◽  
Ying Dai ◽  
Kesong Yang ◽  
Zhenkui Zhang ◽  
Wei Wei ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Electronic And Optical Properties ◽  
Doped Zno ◽  
Functional Investigation

Electronic and optical properties of Ga-doped ZnO

2014 ◽  
Vol 570 ◽  
pp. 464-470 ◽  
Author(s):  
Yih-Shing Lee ◽  
Yen-Chun Peng ◽  
Jong-Hong Lu ◽  
Yu-Ren Zhu ◽  
Hsuan-Chung Wu
Keyword(s):  
Optical Properties ◽  
Electronic And Optical Properties ◽  
Doped Zno

Ab Initio Investigation of the Influence of Single Intrinsic Defect on the Structure, Bulk Moduli and Electronic Properties of V-Doped ZnO

2011 ◽  
Vol 393-395 ◽  
pp. 15-19
Author(s):  
Qing Bo Wang ◽  
Cui Zhou
Keyword(s):  
Triplet State ◽  
Fermi Level ◽  
Electronic Properties ◽  
Intrinsic Defect ◽  
Oxygen Defect ◽  
Electronic Density ◽  
Density State ◽  
Vanadium Doping ◽  
Vanadium Substitution ◽  
Doped Zno

We researched the effect of single intrinsic defect of the structure and electronic properties of V-doped ZnO. After vanadium (V) atom replaced one zinc atom, lattice constants and bulk modulus increased slightly 1.2% and as high as 8.9%, respectively. The total energy showed that oxygen defect inclined to stay at a position far from V atom but zinc defect likely to localize at a position near V atom. The electronic density state of pure ZnO was semiconductor behavior. Vanadium doping introduced a spin-polarization around Fermi-level. The 3d orbital of V split into triplet-state ta (antibonding state), dual-state e (nonbonding state) and triplet-state tb (bonding state) in the wurtzite ZnO crystal field. The ta state hybridized with O2p state above Fermi-level, which made Zn15VO16 underwent a semiconductor-halfmetal transition. Vanadium substitution moved the electronic density states to lower energy. Oxygen defect had little effects on V-doped ZnO while zinc defect moved the density of states to higher energy. Our paper provided a reference for the preparation and application of V-doped ZnO.

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