First-Principles Study on Co-Doped ZnO with Oxygen Vacancy

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.154-155.124 ◽

2010 ◽

Vol 154-155 ◽

pp. 124-129

Author(s):

Zhen Zhen Weng ◽

Zhi Gao Huang ◽

Wen Xiong Lin

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Density Functional ◽

Exchange Interactions ◽

First Principles Calculations ◽

Functional Theory ◽

Ferromagnetic Exchange ◽

Ferromagnetic Ground State ◽

Doped Zno ◽

Co Doped

The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.

First-Principles Calculations of the Electronic Structure and Optical Properties of Yttrium-Doped ZnO Monolayer with Vacancy

Materials ◽

10.3390/ma13030724 ◽

2020 ◽

Vol 13 (3) ◽

pp. 724

Author(s):

Qian Wu ◽

Ping Wang ◽

Yan Liu ◽

Han Yang ◽

Jingsi Cheng ◽

...

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Generalized Gradient ◽

Functional Theory ◽

Light Region ◽

Application Potential ◽

Doped Zno

The electronic structures and optical characteristics of yttrium (Y)-doped ZnO monolayers (MLs) with vacancy (zinc vacancy, oxygen vacancy) were investigated by the first-principles density functional theory. Calculations were performed with the GGA+U (generalized gradient approximation plus U) approach, which can accurately estimate the energy of strong correlation semiconductors. The results show that the formation energy values of Y-doped ZnO MLs with zinc or oxygen vacancy (VZn, VO) are positive, implying that the systems are unstable. The bandgap of Y-VZn-ZnO was 3.23 eV, whereas that of Y-VO-ZnO was 2.24 eV, which are smaller than the bandgaps of pure ZnO ML and Y-doped ZnO MLs with or without VO. Impurity levels appeared in the forbidden band of ZnO MLs with Y and vacancy. Furthermore, Y-VZn-ZnO will result in a red-shift of the absorption edge. Compared with the pure ZnO ML, ZnO MLs with one defect (Y, VZn or VO), and Y-VZn-ZnO, the absorption coefficient of Y-VO-ZnO was significantly enhanced in the visible light region. These findings demonstrate that Y-VO-ZnO would have great application potential in photocatalysis.

Electronic Structures and Magnetic Properties in Ti-Doped ZnO

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.721.308 ◽

2013 ◽

Vol 721 ◽

pp. 308-311 ◽

Cited By ~ 2

Author(s):

Yi Fei Chen ◽

Qing Gong Song ◽

Rao Li

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

First Principles Calculations ◽

Metallic Behavior ◽

Functional Theory ◽

Weak Ferromagnet ◽

Ferromagnetic Ground State ◽

Doped Zno

Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Ti-doped ZnO. The results indicate that Ti doped ZnO prefers the ferromagnetic ground state and shows a metallic behavior. We found that Ti-doped ZnO is a weak ferromagnet and FM exchange interaction is short-ranged. In addition, it has been found that Ti atoms have a tendency of cluster together around O atoms.

Band gap engineering of ZnO substituted with nitrogen and fluorine, ZnO1−3xN2xFx: a hybrid density functional study

RSC Advances ◽

10.1039/c6ra17693c ◽

2016 ◽

Vol 6 (101) ◽

pp. 99088-99095 ◽

Cited By ~ 2

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.

First-Principles Conductance Calculations of Ag-Al Co-Doped ZnO

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.468-471.1726 ◽

2012 ◽

Vol 468-471 ◽

pp. 1726-1731

Author(s):

Hong Lin Tan ◽

Cong Ying Jia ◽

Xiao Xu Ge ◽

Chao Xiang

Keyword(s):

First Principles ◽

Density Functional ◽

Energy Gap ◽

Potential Method ◽

Acceptor Level ◽

Functional Theory ◽

Shallow Acceptor Level ◽

Doped Zno ◽

Zno Crystal ◽

Co Doped

Based on Density Functional Theory (DFT) first-principles plane-wave ultra-soft pseudo-potential method, we calculated the electronic structure of wurtzite ZnO, Ag-doped ZnO and Ag-Al co-doped ZnO. And we anglicized of energy band structure, electron density of states of Ag-doped and Ag- Al co-doped ZnO crystal. The results indicated: Ag-doped ZnO introduced the deep accepter level in the energy gap, carrier (hole) located near the top of the valence band. And when we add active donor Al to the Ag-Al doped ZnO, the main level moved to low-energy, forming a shallow acceptor level. Meanwhile, the acceptor level got wider, non-localized features got significantly, improving the doping concentration and stability of the system.

First Principles Calculations for Lithiated Manganese Oxides

MRS Proceedings ◽

10.1557/proc-548-137 ◽

1998 ◽

Vol 548 ◽

Cited By ~ 2

Author(s):

R. Prasad ◽

R. Benedek ◽

M. M. Thackeray ◽

J. M. Wills ◽

L. H. Yang

Keyword(s):

First Principles ◽

Density Functional ◽

Manganese Oxides ◽

Electronic States ◽

Energy Spectra ◽

Rhombohedral Structure ◽

First Principles Calculations ◽

Functional Theory ◽

Antiferromagnetic Spin ◽

Co Doped

ABSTRACTFirst principles calculations within the local-spin-density-functional theory (LSDFT) framework are presented of densities of electronic states for MnO, LiMnO2 in the monoclinic and orthorhombic structures, cubic LiMn204 spinel and λ-MnO2 (delithiated spinel), all in antiferromagnetic spin configurations. The changes in energy spectra as the Mn oxidation state varies between 2+ and 4+ are illustrated. Preliminary calculations for Co-doped LiMnO2 are presented, and the destabilization of a monoclinic relative to a rhombohedral structure is discussed.

Tuning the electronic and optical properties of phosphorene by transition-metal and nonmetallic atom co-doping

RSC Advances ◽

10.1039/c5ra22004a ◽

2016 ◽

Vol 6 (13) ◽

pp. 10919-10929 ◽

Cited By ~ 27

Author(s):

Long-Juan Kong ◽

Guang-Hua Liu ◽

Yu-Jun Zhang

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Transition Metal ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Co Doping ◽

Co Doped

The electronic and optical properties of phosphorene co-doped with vanadium and non-metallic atoms (B, C, N and O) are investigated by employing first-principles calculations based on density functional theory.

Comparative first-principles analysis of electronic and absorption calculations of mono- and co-doped ZnO with trivalent ions Gd+3 and Al+3

10.22541/au.161961141.18540899/v1 ◽

2021 ◽

Author(s):

Ouahiba OUADAH ◽

Malika Dergal

Keyword(s):

First Principles ◽

Blue Shift ◽

Shallow Donor ◽

First Principles Calculations ◽

Hybrid Functional ◽

Absorption Properties ◽

Functional Theory ◽

Doped Zno ◽

Donor States ◽

Co Doped

In this paper, the energitics, electronic and absorption properties analysis of ZnO doped and co-doped with trivalent ions Gd+3 and Al+3 have been performed using first-principles calculations with the hybrid functional theory. The results show that the energetic stability can be easily prepared the desirables Gd-, Al-doped and Gd/Al-codoped ZnO at O-rich conditions. In addition, the incorporation of Gd+3 and Al+3 into ZnO lattice creates shallow donor states around Fermi level in the conduction band minimum from mainly Al-3s and Gd-6s states, which offers good electronic properites with significant improvements for the Gd-doping compared to other dopants and pure ZnO. The results show that the absorption peaks of Al-doped and Gd/Al-codoped ZnO have a blue-shift compared with pure ZnO. However, the absorption of Gd/Al-codoped ZnO is slighly higher than that of pure and monodoped ZnO in the visible and infrared zone. Finally, these results confirm that trivalent ions doped-ZnO has n-type conductivity.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

10.26434/chemrxiv.8052218.v3 ◽

2019 ◽

Author(s):

Henrik Pedersen ◽

Björn Alling ◽

Hans Högberg ◽

Annop Ektarawong

Keyword(s):

Thin Films ◽

Thermodynamic Stability ◽

First Principles ◽

Thermal Equilibrium ◽

Density Functional ◽

Van Der Waals ◽

Chemical Vapor ◽

First Principles Calculations ◽

Functional Theory ◽

The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

New Journal of Chemistry ◽

10.1039/d0nj06000c ◽

2021 ◽

Author(s):

H. R. Mahida ◽

Deobrat Singh ◽

Yogesh Sonvane ◽

Sanjeev K. Gupta ◽

P. B. Thakor ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

First Principles ◽

Density Functional ◽

Thermoelectric Performance ◽

First Principles Calculations ◽

Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06785a ◽

2017 ◽

Vol 19 (5) ◽

pp. 3679-3687 ◽

Cited By ~ 10

Author(s):

Tao Yang ◽

Masahiro Ehara

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.