First-principles prediction of the structural and electronic properties of zinc blende GaNxAs1−x alloys

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

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First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

International Journal of Modern Physics C ◽

10.1142/s0129183116500352 ◽

2016 ◽

Vol 27 (03) ◽

pp. 1650035 ◽

Cited By ~ 4

Author(s):

Rezek Mohammad ◽

Şenay Katırcıoğlu

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Band Gaps ◽

First Principles Calculations ◽

Functional Theory ◽

Quantum Size ◽

Zinc Blende ◽

Structural And Electronic Properties

Structural stability and electronic properties of GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) nanowires (NWs) in zinc-blende (ZB) ([Formula: see text] diameter [Formula: see text][Formula: see text]Å) and wurtzite (WZ) ([Formula: see text][Formula: see text]Å) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs ([Formula: see text]) and GaP ([Formula: see text]) compound NWs in WZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs[Formula: see text]P[Formula: see text] alloy NWs, the energetically favorable phase is found size and composition dependent. All the presented NWs have semiconductor characteristics. The quantum size effect is clearly demonstrated for all GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) NWs. The band gaps of ZB and WZ structural GaAs compound NWs with [Formula: see text] diameter [Formula: see text][Formula: see text]Å and [Formula: see text][Formula: see text]Å, respectively are enlarged by the addition of concentrations of phosphorus for obtaining GaAs[Formula: see text]P[Formula: see text] NWs proportional to the x values around 0.25, 0.50 and 0.75.

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Study of structural and electronic properties of (ZnSeZB)m/(ZnSeWZ)n superlattices based on HSE hybrid functional

Modern Physics Letters B ◽

10.1142/s0217984919502695 ◽

2019 ◽

Vol 33 (23) ◽

pp. 1950269

Author(s):

Jia-Hong Lin ◽

Xiong-Tao Yang ◽

Bing-Suo Zou ◽

Li-Jie Shi

Keyword(s):

Solar Energy ◽

Electronic Properties ◽

First Principles ◽

Band Alignment ◽

Good Prediction ◽

Type Ii ◽

Carrier Localization ◽

Hybrid Functional ◽

Zinc Blende ◽

Structural And Electronic Properties

Using first-principles method, we studied systematically the structural and electronic properties of ZB/WZ superlattices of ZnSe. The band offsets are calculated by Heyd–Scuseria–Ernzerhof (HSE) hybrid functional which can give a good prediction on the relative band positions. The band alignment at ZB/WZ interface is found to be type-II with holes localized in wurtzite region and electrons in zinc-blende region, which is suitable for optoelectronic and solar energy conversion. The origin of type-II character and the carrier localization are investigated in detail.

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First-principles study on structural and electronic properties of AlNSix heterosheet

Physica B Condensed Matter ◽

10.1016/j.physb.2012.03.018 ◽

2012 ◽

Vol 407 (12) ◽

pp. 2301-2305 ◽

Cited By ~ 8

Author(s):

Jing Zhang ◽

Jian-Min Zhang ◽

Ke-Wei Xu

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Study ◽

Structural And Electronic Properties

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Structural and Electronic Properties of (Al2O3)n Clusters with n = 1–10 from First Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2050614 ◽

2011 ◽

Vol 115 (37) ◽

pp. 18111-18121 ◽

Cited By ~ 39

Author(s):

Amol B. Rahane ◽

Mrinalini D. Deshpande ◽

Vijay Kumar

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural And Electronic Properties

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First-principles prediction of the structural and electronic properties of GaxY1−xN compounds

Computational Materials Science ◽

10.1016/j.commatsci.2014.08.021 ◽

2014 ◽

Vol 95 ◽

pp. 509-516 ◽

Cited By ~ 4

Author(s):

Youcef Cherchab ◽

Mohamed Azzouz ◽

Rafael González-Hernández ◽

Khedija Talbi

Keyword(s):

Electronic Properties ◽

First Principles ◽

Structural And Electronic Properties

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Structural and electronic properties of the fully hydrogenated boron nitride sheets and nanoribbons: Insight from first-principles calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2010.01.073 ◽

2010 ◽

Vol 488 (1-3) ◽

pp. 67-72 ◽

Cited By ~ 54

Author(s):

Shaobin Tang ◽

Zexing Cao

Keyword(s):

Boron Nitride ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural And Electronic Properties

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Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

Scientific Research Journal ◽

10.24191/srj.v16i2.6359 ◽

2019 ◽

Vol 16 (2) ◽

pp. 77 ◽

Cited By ~ 1

Author(s):

Muhammad Zamir Mohyedin ◽

Afiq Radzwan ◽

Mohammad Fariz Mohamad Taib ◽

Rosnah Zakaria ◽

Nor Kartini Jaafar ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Local Density ◽

Computer Code ◽

First Principles Calculation ◽

Generalized Gradient ◽

Exchange Correlation ◽

Percentage Difference ◽

Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

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