First Principles Study of the Electronic Structure of In1-xGaxN

The In1-xGaxN electronic structure is calculated by First principle based on density functional theory. The energy band structures and density of state is calculated. It can be found that the hybridization of the Ga4s4p and N2p，In5s5p is stronger than that of N2p，In5s5p in the undoped system. And it leads to the valence band moving towards to low energy level and the conduction band moving to the high energy level. Correspondingly, we can find a larger band gap than that of undoped InN. In conclusion, the wide band gap lead to the blue shift and Moss-Burstein effect occurs near the top valence band.

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

RSC Advances ◽

10.1039/c9ra00313d ◽

2019 ◽

Vol 9 (17) ◽

pp. 9522-9532 ◽

Cited By ~ 18

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).

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Surface electronic structure of the wide band gap topological insulator PbBi4Te4Se3

Physical Review B ◽

10.1103/physrevb.100.195127 ◽

2019 ◽

Vol 100 (19) ◽

Cited By ~ 2

Author(s):

I. A. Shvets ◽

I. I. Klimovskikh ◽

Z. S. Aliev ◽

M. B. Babanly ◽

F. J. Zúñiga ◽

...

Keyword(s):

Electronic Structure ◽

Band Gap ◽

Topological Insulator ◽

Wide Band ◽

Wide Band Gap ◽

Surface Electronic Structure

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Studies on the Geometric and Electronic Structures of SiC Polytypes

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.926-930.234 ◽

2014 ◽

Vol 926-930 ◽

pp. 234-237

Author(s):

Fu Chun Zhang ◽

Xian Hui Zhong ◽

Xing Xiang Ruan ◽

Wei Hu Zhang

Keyword(s):

Energy Level ◽

Valence Band ◽

Brillouin Zone ◽

Density Functional ◽

Energy Gap ◽

Wide Band ◽

Orbital Energy ◽

First Principle Calculation ◽

System Energy ◽

Orbital Energy Level

SiC poly-type geometric structure, electronic structure and energy have been subjected to systematic study based on first principle calculation method given in density functional theory. After calculation, the energy results show that 4H-SiC system energy is the lowest and stablest, while 2H-SiC system energy is the highest and unstablest; the calculation results of the band structure show that six SiC poly-types are indirect wide band gap semiconductor, with valence band top on point Γ of Brillouin zone, conduction band bottom on point M of Brillouin zone; with the increase of hexagonality, the energy gap and valence band width are gradually getting smaller, with largest splitting of orbital energy level on 2H-SiC valence band top, reaching to 0.122 eV, while the splitting of orbital energy level on 8H-SiC valence band top is the smallest, with 0.027 eV only.

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Electronic Structure and Related Properties of Tetrahedrally Bonded Wide-Band-Gap Materials Containing Early Elements of the Periodic Table

Wide Band Gap Electronic Materials ◽

10.1007/978-94-011-0173-8_36 ◽

1995 ◽

pp. 335-372 ◽

Cited By ~ 1

Author(s):

W. R. L. Lambrecht ◽

C. H. Lee ◽

K. Kim ◽

A. G. Petukhov ◽

E. A. Albanesi ◽

...

Keyword(s):

Electronic Structure ◽

Band Gap ◽

Periodic Table ◽

Wide Band ◽

Wide Band Gap ◽

Tetrahedrally Bonded

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

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.465.33 ◽

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.

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Optical Properties and Electronic Structure of Wide Band Gap II-VI Semiconductors

II-VI Semiconductor Materials and Their Applications ◽

10.1201/9780203751305-4 ◽

2018 ◽

pp. 113-170 ◽

Cited By ~ 8

Author(s):

Isaac Hernandez-Calderon

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Band Gap ◽

Wide Band ◽

Wide Band Gap

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Effects of Zinc Cations Doping and the Photo-Absorbed Mechanism for NaTaO3 Nanoparticles

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.519.244 ◽

2012 ◽

Vol 519 ◽

pp. 244-247

Author(s):

Yu Ze Xie ◽

Yu Lu Liu ◽

Xiao Jing Wang

Keyword(s):

Valence Band ◽

Density Functional ◽

Light Response ◽

Wide Band ◽

Wide Band Gap ◽

Functional Theory ◽

Intermediate Band ◽

Lower Energy Region ◽

Recombination Centers ◽

Zinc Cations

Effects of zinc cations doping into wide band gap semiconductor photocatalysts of electronic structure, visible light response, and photo-absorbed mechanism were studied. A series of Zn-doped NaTaO3 catalysts were prepared by hydrothermal method. XRD results suggested that zinc were successfully doped into the NaTaO3 nanocrystal in the Zn2+ ions state. UV-vis diffuse reflectance spectra indicated no obvious red-shift was observed in the series of zinc doped NaTaO3 photo-catalysts. The simulation of energy band structure by density functional theory unfolded that d orbital of Zn2+ is lower than the Ta 5d and also O 2p orbital, thus it located at the lower energy region of the valence band. Therefore the substitution of Ta5+ ions by Zn2+ ions can not form an intermediate band (IB) between the top of the valence band (VB) and the bottom of conduct band. Meanwhile Zn species can become the recombination centers of photoinduced electrons and holes. Thus, the quickly recombination of e--h+ pairs is one of the most significant factors which deteriorate the photoactivity of Zn-doped NaTaO3

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First-Principles Calculations on the Electronic Structure of ZnO Nanowires

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.198-199.23 ◽

2012 ◽

Vol 198-199 ◽

pp. 23-27

Author(s):

Nan Zhang ◽

Hong Sheng Zhao ◽

Dong Yang ◽

Wen Jie Yan

Keyword(s):

Electronic Structure ◽

Band Gap ◽

Valence Band ◽

Conduction Band ◽

First Principles ◽

Density Functional ◽

Valence Band Maximum ◽

Zno Nanowires ◽

Cross Sectional ◽

Quantum Size

Based upon the density functional theory (DFT) in this paper, the first-principles approach is used to study the electronic structure of different cross-sectional diameters of ZnO [0001] nanowires of wurtzite structure. The results show that ZnO [0001] nanowires have a wide direct band gap. Located in the G-point of the Brillouin zone the conduction band minimum and valence band maximum are relatively smooth. The conduction band is mainly composed of Zn 4s and Zn 4p states, and the valence band is composed of Zn 3d and O 2p states. The effective mass of conduction band electrons and valence band holes are large while their mobility is very low which show that conductive ability of pure defect-free [0001] ZnO nanowires is weak. Along with the increase of the cross-sectional diameters, the band gap gradually decreases that indicates quantum size effects are obvious in the nano size range.

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First principles study of defects in solid electrolyte lithium thiophosphate Li7P3S11

MRS Proceedings ◽

10.1557/opl.2011.1423 ◽

2011 ◽

Vol 1331 ◽

Author(s):

Ka Xiong ◽

Weichao Wang ◽

Roberto Longo Pazos ◽

Kyeongjae Cho

Keyword(s):

Electronic Structure ◽

Solid Electrolyte ◽

Band Gap ◽

Electronic Properties ◽

First Principles ◽

Wide Band ◽

Ion Conductivity ◽

First Principles Calculations ◽

Wide Band Gap ◽

Formation Energies

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li7P3S11 by first principles calculations. We find that Li7P3S11 is a good insulator with a wide band gap of 3.5 eV. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li7P3S11. The calculated formation energies of Li vacancies are much larger than those of Li interstitials, indicating that the ion conductivity may arise from the migration of interstitial Li.

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