First principles study of IIIA atoms adsorbed on ZnO (0001) surface and the applications in optoelectronic devices

Abstract First principles method is used to study the adsorption behavior, formation energy and electronic structure of IIIA (B, Al, Ga, In) atoms adsorbed on Top, T4 and H3 sites of ZnO (0001) surface. The date shows that the formation energy of B, Al, Ga and In atoms adsorbed on Top site is highest, then followed by T4 site, and H3 is a more stable adsorption site. With the periodic increase of B, Al, Ga and In atoms, the formation energy of corresponding models decreases gradually, and the binding ability with O atoms also decreases gradually. The electronic structure of ZnO (0001) surface is sensitive to the adsorption sites. When these atoms are adsorbed on Top sites, the electronic structures of B-Top, Al-Top, Ga-Top and In-Top models have a little change compared with ZnO (0001) surface. However, when these atoms are adsorbed on T4 and H3 sites, the impurity states appear on the VBM, which narrowing the band gap of the corresponding models.

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Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation

Frontiers in Chemistry ◽

10.3389/fchem.2020.605311 ◽

2021 ◽

Vol 8 ◽

Author(s):

Huili Li ◽

Ling Fu ◽

Chaozheng He ◽

Jinrong Huo ◽

Houyong Yang ◽

...

Keyword(s):

Electronic Structure ◽

Adsorption Energy ◽

First Principles ◽

Density Functional ◽

Chemical Properties ◽

Adsorption Behavior ◽

First Principles Calculation ◽

Impurity States ◽

Adsorption Structure ◽

Small Clusters

Based on the first principles of density functional theory, the adsorption behavior of H2CO on original monolayer MoS2 and Zn doped monolayer MoS2 was studied. The results show that the adsorption of H2CO on the original monolayer MoS2 is very weak, and the electronic structure of the substrate changes little after adsorption. A new kind of surface single cluster catalyst was formed after Zn doped monolayer MoS2, where the ZnMo3 small clusters made the surface have high selectivity. The adsorption behavior of H2CO on Zn doped monolayer MoS2 can be divided into two situations. When the H-end of H2CO molecule in the adsorption structure is downward, the adsorption energy is only 0.11 and 0.15 eV and the electronic structure of adsorbed substrate changes smaller. When the O-end of H2CO molecule is downward, the interaction between H2CO and the doped MoS2 is strong leading to the chemical adsorption with the adsorption energy of 0.80 and 0.98 eV. For the O-end-down structure, the adsorption obviously introduces new impurity states into the band gap or results in the redistribution of the original impurity states. All of these may lead to the change of the chemical properties of the doped MoS2 monolayer, which can be used to detect the adsorbed H2CO molecules. The results show that the introduction of appropriate dopant may be a feasible method to improve the performance of MoS2 gas sensor.

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Theoretical Study of the Electronic Structures of Na-Doped ZnO

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.665.124 ◽

2014 ◽

Vol 665 ◽

pp. 124-127 ◽

Cited By ~ 2

Author(s):

Qi Xin Wan ◽

Bi Lin Shao ◽

Zhi Hua Xiong ◽

Dong Mei Li ◽

Guo Dong Liu

Keyword(s):

Electronic Structure ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Formation Energy ◽

Theoretical Study ◽

The Other ◽

Functional Theory ◽

The Density Functional Theory ◽

Doped Zno

The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the formation energy of impurities and the electronic structure of ZnO doped with Na. In Na-doped ZnO, NaOis the most unstable than the other cases. Simultaneously, NaZnis more stable than Naiaccording to that NaZnhave smaller formation energy. Furthermore, the electronic structure of Na-doped ZnO indicates that that NaZnbehaves as an acceptor, while Naibehaves as a donor.

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First-Principles Calculations of Pd/Au(100) Interfaces with Adsorbates

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.139.47 ◽

2008 ◽

Vol 139 ◽

pp. 47-52 ◽

Cited By ~ 7

Author(s):

Shingo Tanaka ◽

Noboru Taguchi ◽

Tomoki Akita ◽

Fuminobu Hori ◽

Masanori Kohyama

Keyword(s):

Electronic Structure ◽

First Principles ◽

Electronic Structures ◽

Atomic Hydrogen ◽

First Principles Calculations ◽

Strain Effects ◽

Substrate Interactions ◽

Adsorption Sites ◽

Local Reactivity ◽

Adsorption Energies

Atomic and electronic structures of H-adsorbed Pd overlayers on Au(100) substrates have been studied by first-principles calculations. The geometric strain effects change the electronic structure and local reactivity of the surface. The lattice strained Pd overlayers on Au surfaces have larger adsorption energies for atomic hydrogen than the unstrained Pd slabs. Adsorption energies for several adsorption sites on the models with different numbers of Pd overlayers have been analyzed from the viewpoints of strains and H-Pd and H-substrate interactions.

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Surface Stoichiometry and Oxidation of NiTi

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.307.387 ◽

2013 ◽

Vol 307 ◽

pp. 387-390

Author(s):

Jian Xin Zhu ◽

Da Wei Jin ◽

Jian Zhang ◽

Hong Liang Zhao

Keyword(s):

Shape Memory Alloy ◽

Shape Memory ◽

First Principles ◽

Electronic Structures ◽

Formation Energy ◽

Population Analysis ◽

Niti Shape Memory Alloy ◽

Wave Method ◽

Plane Wave Method ◽

Oxygen Atoms

NiTi shape memory alloy is considered to be the most important shape memory alloys for its salient superelasticity and shape memory effect,which are displayed in martensitic transformations.In this paper, first-principles plane-wave method is utilized to systemically investigate the geometrical and electronic structures of NiTi (100) surface.Calculated the adsorption of oxygen atoms on the Ti/ NITI different location .The formation energy, Millikan population analysis results show that the Oxygen atoms easy to be adsorbed on the surface of Ti end surface,formation of TiO2.

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A 2D porous Pb-MOF based on 2-nitroimidazole: CO2 adsorption, electronic structure and luminescence

10.21203/rs.3.rs-258541/v1 ◽

2021 ◽

Author(s):

Xiu-Yuan Li ◽

Wang Ying-Bo ◽

Song Yan ◽

Xiang Dan ◽

Chaozheng He

Keyword(s):

Electronic Structure ◽

Electronic Structures ◽

Metal Ion ◽

Co2 Adsorption ◽

Metal Organic Framework ◽

Porous Metal ◽

Adsorption Sites ◽

Porous Framework ◽

Metal Organic ◽

Gcmc Simulations

Abstract A new porous metal-organic framework, [Pb5(Ac)7(nIm)3]n (1), has been successfully synthesized by employing 2-nitroimidazole ligand and Pb2+ ion. 1 contains novel the ribbon-shaped Pb-O SBU and reveals a 2D porous framework with a 1D tubular channel. Moreover, 1 shows moderate adsorption uptake towards CO2 and luminescence properties from intraligand charge transfer. We further confirmed nitro group and metal ion are important adsorption sites by GCMC simulations, and the electronic structures of 1 was investigated.

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First-Principles Calculations of Titanium Dopants in Alumina

Materials Science Forum ◽

10.4028/www.scientific.net/msf.475-479.3095 ◽

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.

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Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets

Journal of Nanomaterials ◽

10.1155/2013/181979 ◽

2013 ◽

Vol 2013 ◽

pp. 1-6 ◽

Cited By ~ 6

Author(s):

Xian-Yang Feng ◽

Zhe Wang ◽

Chang-Wen Zhang ◽

Pei-Ji Wang

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Band Gap ◽

First Principles ◽

Energy Band ◽

Half Metallic ◽

Electronic And Magnetic Properties ◽

Zno Nanosheets ◽

Doped Zno

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.

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Effect of intrinsic point defects on ZnO electronic structure and absorption spectra

International Journal of Modern Physics B ◽

10.1142/s0217979220501477 ◽

2020 ◽

Vol 34 (17) ◽

pp. 2050147

Author(s):

Yuqin Guan ◽

Qingyu Hou ◽

Danyang Xia

Keyword(s):

Absorption Spectrum ◽

Electronic Structure ◽

Band Gap ◽

Absorption Spectra ◽

Point Defects ◽

Formation Energy ◽

Stable Structure ◽

Impurity Level ◽

Intrinsic Point Defects ◽

Rich Condition

The effect of intrinsic point defects on the electronic structure and absorption spectra of ZnO was investigated by first-principle calculation. Among the intrinsic point defects in ZnO, oxygen vacancies [Formula: see text] and interstitial zinc [Formula: see text] have the lower formation energy and the more stable structure under zinc(Zn)-rich condition, whereas zinc vacancies [Formula: see text] and interstitial oxygen [Formula: see text] have the lower formation energy and the more stable structure under oxygen(O)-rich condition. The band gap of [Formula: see text] becomes narrow and the absorption spectrum has a redshift. In the visible region, the photo-excited electron transition of [Formula: see text] is graded from the valence band top to the impurity level and then to the conduction band bottom, showing the redshift of absorption spectrum of [Formula: see text] and explaining the reason of [Formula: see text] forming a deep impurity levels in ZnO. Moreover, the impurity energy level of [Formula: see text] coincides with the Fermi level, indicating the significant trap effect and the slow recombination of electrons and holes, which are conducive to the design and preparation of novel ZnO photocatalysts. The band gap of [Formula: see text] and [Formula: see text] broadened and the absorption spectrum showed blueshift, explaining the different values of the ZnO band gap width.

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Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

RSC Advances ◽

10.1039/d0ra02951c ◽

2020 ◽

Vol 10 (30) ◽

pp. 17829-17835

Author(s):

Xiaotian Wang ◽

Mengxin Wu ◽

Tie Yang ◽

Rabah Khenata

Keyword(s):

Phase Transition ◽

Electronic Structure ◽

First Principles ◽

Electronic Structures ◽

Heusler Alloys ◽

First Principles Calculations ◽

Zn Doping

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

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THE EFFECT OF HIGH N-DOPED ANATASE TiO2 ON THE BAND GAP NARROWING AND REDSHIFT BY FIRST-PRINCIPLES

Modern Physics Letters B ◽

10.1142/s0217984912501795 ◽

2012 ◽

Vol 26 (27) ◽

pp. 1250179 ◽

Cited By ~ 4

Author(s):

QINGYU HOU ◽

YONGJUN JIN ◽

CHUN YING ◽

ERJUN ZHAO ◽

YUE ZHANG ◽

...

Keyword(s):

Band Gap ◽

First Principles ◽

Formation Energy ◽

Doping Concentration ◽

Covalent Bond ◽

Anatase Tio2 ◽

Structure Population ◽

Densities Of States ◽

N Doping ◽

Band Gap Narrowing

Anatase TiO 2 supercells were studied by first-principles, in which one was undoped and another three were high N -doping. Partial densities of states, band structure, population and absorption spectrum were calculated. The calculated results indicated that in the condition of TiO 2-x N x (x = 0.0625, 0.125, 0.25), the higher the doping concentration is, the shorter will be the lattice parameters parallel to the direction of c-axis. The strength of covalent bond significantly varied. The formation energy increases at first, and then decreases. The doping models become less stable as N -doping concentration increases. Meanwhile, the narrower the band gap is, the more significant will be the redshift, which is in agreement with the experimental results.

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