Engineering the Band Structures of Zigzag Blue Phosphorene and Arsenene Nanoribbons by Incorporating Edge Corrugations: A First Principles Exploration

Using first principles calculations, we have presented a short study on modulation of band structures and electronic properties of zigzag blue phosphorene (ZbPNR) and arsenene nanoribbons (ZANR) by etching the edges of NRs. We have taken the width of both NRs as N = 8 and corrugated the edges in a cosine-like manner. Optimizing every structure and further investigating their stabilities, it was seen that both the etched NRs are energetically feasible. From the computed band structures, the band gaps were seen to be increased for both the NRs on increasing number of etched layers and direct gap semiconductor nature was recorded. Highest energy gap observed were 2.26 and 2.41 eV for ZbPNR and ZANR, respectively. On further application of electric field, we observed the very interesting semiconductor-to-metallic property transition which was explained by wave function plots. Being elements of same group, a similar trend of band gaps modulations was observed for both NRs. This fascinating method of electronic property tuning of the studied NRs can be useful in various nanoscale electronic applications.

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First-principles study on the geometry and electronic structures of IIIA atoms doped α-Al2O3:VO

Canadian Journal of Physics ◽

10.1139/cjp-2013-0687 ◽

2014 ◽

Vol 92 (10) ◽

pp. 1135-1140 ◽

Cited By ~ 1

Author(s):

L. Ao ◽

J.L. Nie ◽

X. Xiang ◽

X.T. Zu ◽

J. Huang ◽

...

Keyword(s):

Transition Metal ◽

Oxygen Vacancy ◽

Electronic Property ◽

First Principles ◽

Electronic Structures ◽

Band Gaps ◽

First Principles Calculations ◽

Hexagonal Symmetry ◽

Α Al2o3 ◽

Metal Doped

We investigate the geometry and electronic structures of α-Al2O3:VO + AlX systems based on first-principles calculations where VO represents one oxygen vacancy and AlX stands for IIIA atoms (B, Ga, In, and Tl) substituting of one Al atom. It is found that all the aluminates maintain the hexagonal symmetry as the pure α-Al2O3 structure and the lattice parameters a, b, and c are expanded with the increase of the IIIA atoms radius. The electronic property analysis indicates that the band gaps are considerably reduced and the reductions are also related to the radius of doping atoms. But unlike the situation of transition metal doped α-Al2O3 the decreases of the band gap are not due to the spreading of d states, but are mainly owing to the ns states at the bottom of the conduction band.

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Water co-adsorption and electric field effects on borohydride structures on Os(111) by first-principles calculations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.02.018 ◽

2013 ◽

Vol 580 ◽

pp. S6-S9 ◽

Cited By ~ 1

Author(s):

Mary Clare Sison Escaño ◽

Ryan Lacdao Arevalo ◽

Elod Gyenge ◽

Hideaki Kasai

Keyword(s):

Electric Field ◽

First Principles ◽

Co Adsorption ◽

First Principles Calculations ◽

Electric Field Effects ◽

Field Effects

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A theoretical study of blue phosphorene nanoribbons based on first-principles calculations

Journal of Applied Physics ◽

10.1063/1.4893589 ◽

2014 ◽

Vol 116 (7) ◽

pp. 073704 ◽

Cited By ~ 52

Author(s):

Jiafeng Xie ◽

M. S. Si ◽

D. Z. Yang ◽

Z. Y. Zhang ◽

D. S. Xue

Keyword(s):

First Principles ◽

Theoretical Study ◽

First Principles Calculations ◽

Blue Phosphorene

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Accurate Prediction of Band Structure of FeS2: A Hard Quest of Advanced First-Principles Approaches

Frontiers in Chemistry ◽

10.3389/fchem.2021.747972 ◽

2021 ◽

Vol 9 ◽

Author(s):

Min-Ye Zhang ◽

Hong Jiang

Keyword(s):

Band Structure ◽

First Principles ◽

High Energy ◽

Accurate Prediction ◽

Band Gaps ◽

Full Potential ◽

Band Structures ◽

Electronic Band ◽

Fundamental Band ◽

Hybrid Functionals

The pyrite and marcasite polymorphs of FeS2 have attracted considerable interests for their potential applications in optoelectronic devices because of their appropriate electronic and optical properties. Controversies regarding their fundamental band gaps remain in both experimental and theoretical materials research of FeS2. In this work, we present a systematic theoretical investigation into the electronic band structures of the two polymorphs by using many-body perturbation theory with the GW approximation implemented in the full-potential linearized augmented plane waves (FP-LAPW) framework. By comparing the quasi-particle (QP) band structures computed with the conventional LAPW basis and the one extended by high-energy local orbitals (HLOs), denoted as LAPW + HLOs, we find that one-shot or partially self-consistent GW (G0W0 and GW0, respectively) on top of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation with a converged LAPW + HLOs basis is able to remedy the artifact reported in the previous GW calculations, and leads to overall good agreement with experiment for the fundamental band gaps of the two polymorphs. Density of states calculated from G0W0@PBE with the converged LAPW + HLOs basis agrees well with the energy distribution curves from photo-electron spectroscopy for pyrite. We have also investigated the performances of several hybrid functionals, which were previously shown to be able to predict band gaps of many insulating systems with accuracy close or comparable to GW. It is shown that the hybrid functionals considered in general fail badly to describe the band structures of FeS2 polymorphs. This work indicates that accurate prediction of electronic band structure of FeS2 poses a stringent test on state-of-the-art first-principles approaches, and the G0W0 method based on semi-local approximation performs well for this difficult system if it is practiced with well-converged numerical accuracy.

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First principles study of structure, electronic and optical properties of Y3Fe5O12 in cubic and trigonal phases

Materials Science-Poland ◽

10.1515/msp-2015-0015 ◽

2015 ◽

Vol 33 (1) ◽

pp. 169-174 ◽

Cited By ~ 4

Author(s):

Shen Tao ◽

Hu Chao ◽

Dai Hailong ◽

Yang Wenlong ◽

Liu Hongchen ◽

...

Keyword(s):

Refractive Index ◽

Optical Properties ◽

Energy Loss ◽

First Principles ◽

Structural Parameters ◽

Band Gaps ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Direct Band ◽

Experimental Values

AbstractFirst principles calculations have been performed to investigate the structure, electronic and optical properties of Y3Fe5O12. Both the cubic and trigonal phases have been considered in our calculation. The calculated structural parameters are slightly larger than the experimental values. The band structures show that Y3Fe5O12 in cubic and trigonal phases have direct band gaps of 0.65 and 0.17 eV. The calculations of dielectric function, absorption, extinction coefficient, refractive index, energy loss function and reflectivity are presented.

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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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