The effect of oxidation on the electronic properties of penta-graphene: first-principles calculation

Herein, using first-principles calculations, we systematically studied the effect of oxidation on the structural and electronic properties of penta-graphene.

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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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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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COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

International Journal of Modern Physics B ◽

10.1142/s0217979210056876 ◽

2010 ◽

Vol 24 (24) ◽

pp. 4851-4859

Author(s):

KAIHUA HE ◽

GUANG ZHENG ◽

GANG CHEN ◽

QILI CHEN ◽

MIAO WAN ◽

...

Keyword(s):

High Pressure ◽

Comparative Study ◽

Charge Density ◽

Band Gap ◽

Electronic Properties ◽

Cross Section ◽

First Principles ◽

First Principles Calculations ◽

Zinc Blende ◽

Structural And Electronic Properties

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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Structural and electronic properties of two-dimensional (110) diamond nanofilms by first-principles calculations

Diamond and Related Materials ◽

10.1016/j.diamond.2018.03.003 ◽

2018 ◽

Vol 84 ◽

pp. 55-61 ◽

Cited By ~ 8

Author(s):

Dongchao Qiu ◽

Zili Zhang ◽

Jia Li ◽

Shaoheng Cheng ◽

Hongdong Li

Keyword(s):

Electronic Properties ◽

First Principles ◽

Two Dimensional ◽

First Principles Calculations ◽

Structural And Electronic Properties

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A Comparative Study of the Structural and Electronic Properties of Orthorhombic and Cubic CsPbI3 and Trigonal CsGeI3 using First-Principles Calculations

10.1109/pvsc43889.2021.9518858 ◽

2021 ◽

Author(s):

Saeed S. I. Almishal ◽

Ola Rashwan

Keyword(s):

Comparative Study ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural And Electronic Properties

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Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

New Journal of Chemistry ◽

10.1039/d1nj04760d ◽

2021 ◽

Author(s):

Thi Nga Do ◽

Son-Tung Nguyen ◽

Khang Pham

Keyword(s):

Electric Field ◽

Electronic Properties ◽

First Principles ◽

Strain Engineering ◽

Two Dimensional ◽

First Principles Calculations ◽

Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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