The Structural and Electronic Properties of the Zigzag GaN Nanoribbons: A First-Principles Study

2013 ◽  
Vol 700 ◽  
pp. 79-82
Author(s):  
Guo Xiang Chen ◽  
Dou Dou Wang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Energy Region ◽  
Single Layer ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Zigzag Edge ◽  
Minority Spin ◽  
Structural And Electronic Properties ◽  
Semiconductor Character

We have performed the first-principles calculations onto the structural and electronic properties of GaN nanoribbons with zigzag edge (ZGaNNRs). The results show that, the lowest unoccupied conduction band (LUCB) and the highest occupied valence band (HOVB) are always separated, representing a semiconductor character for the ZGaNNRs. In addition, the majority and minority spin bands are fully superposition and therefore the ZGaNNRs are non-magnetic. As the nanoribbons width increase, band gaps of ZGaNNRs decrease monotonically and become close to their asymptotic limit of a single layer of GaN sheet. It is found that the fewer coordination number will lead the most electrons to range in higher energy region of the occupancy state.

First-Principles Study on Structural and Electronic Properties of the Armchair GaN Nanoribbons

2013 ◽  
Vol 703 ◽  
pp. 67-70
Author(s):  
Guo Xiang Chen ◽  
Dou Dou Wang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Band Gaps ◽  
Functional Theory ◽  
Minority Spin ◽  
Structural And Electronic Properties ◽  
Projector Augmented Wave ◽  
Semiconductor Character

Calculations have been performed for the structures and electronic properties of GaN nanoribbons with armchair edge (AGaNNRs), using the first-principles projector-augmented wave (PAW) potential within density functional theory (DFT) framework. The lowest unoccupied conduction band (LUCB) and the highest occupied valence band (HOVB) are always separated, representing a semiconductor character for the AGaNNRs. In addition, the majority and minority spin bands are fully superposition and therefore the AGaNNRs are non-magnetic. As the nanoribbons width increase, band gaps of AGaNNRs decrease monotonically and become close to their asymptotic limit of a single layer of GaN sheet.

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

2016 ◽  
Vol 27 (03) ◽  
pp. 1650035 ◽  
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.

scholarly journals Structural and electronic properties of boron- bismuth compound under pressure

2016 ◽  
Vol 4 (1) ◽  
pp. 1 ◽  
Author(s):  
Salah Daoud ◽  
Noudjoud Labgaa
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Pressure Effect ◽  
Local Density ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Density Func Tional Theory ◽  
Exchange Correlation ◽  
Bismuth Compound ◽  
Structural And Electronic Properties

<p>In the present work, we report first principles calculations of the pressure effect on the structural and electronic properties of Boron- Bismuth (BBi) compound in its zincblende phase. The pseudopotential plane wave (PPW) method in the framework of the density func-tional theory (DFT) within the local density approximation for the exchange-correlation functional, and the Hartwigzen-Goedecker-Hutter (HGH) scheme for the pseudopotential were used in the calculation. The unit cell volume, the molecular and crystal densities, the equation of state and also the linear and quadratic pressure coefficients of the energy band-gaps are investigated.</p>

Structural and electronic properties of strained graphene nanoribbons modified by molecules

2009 ◽  
Vol 1204 ◽  
Author(s):  
T. Urakawa ◽  
K. Shintani
Keyword(s):  
Bond Length ◽  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Uniaxial Strain ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Strained Graphene

AbstractThe structural and electronic properties of graphene nanoribbons (GNRs) modified by H, CO, and NH3 molecules at their edges under uniaxial strain is investigated by means of first principles calculations. It is found the bond length of the reconstructed edge of a H-terminated GNR modified by CO is larger than those of a bare GNR, a H-terminated GNR, and a H-terminated GNR modified by NH3. It is also found the band gaps of a H-terminated GNR and a H-terminated GNR modified by CO are twice the gap of a bare GNR, and the band gaps of a bare GNR and a H-terminated GNR increase with the increase of imposed strain.

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

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.

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

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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