Band-gap engineering of La
                    
                      1−
                      x
                    
                    Nd
                    
                      x
                    
                    AlO
                    3
                    (
                    x
                    = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

A series of first principles calculations within density functional theory (DFT) have been performed for ZnO, co-doped with N and F with the aim of engineering the band gap and improving its application to photo-absorption activity.

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Band gap engineering of graphenylene by hydrogenation and halogenation: a density functional theory study

RSC Advances ◽

10.1039/c5ra11208g ◽

2015 ◽

Vol 5 (87) ◽

pp. 70766-70771 ◽

Cited By ~ 11

Author(s):

Wei Liu ◽

Mao-sheng Miao ◽

Jing-yao Liu

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Band Gap Engineering ◽

Wide Range

Density functional theory study shows that by controlling the concentration of adsorbate atoms, the band gap of graphenylene could be tuned in a wide range, from 0.075 to 4.98 eV by hydrogenation and 0.024 eV to 4.87 eV by halogenation.

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Band gap engineering of bulk and nanosheet SnO: an insight into the interlayer Sn–Sn lone pair interactions

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02255j ◽

2015 ◽

Vol 17 (27) ◽

pp. 17816-17820 ◽

Cited By ~ 56

Author(s):

Wei Zhou ◽

Naoto Umezawa

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Band Gap ◽

Density Functional ◽

Lone Pair ◽

Functional Theory ◽

Band Gap Engineering ◽

Lone Pair Interactions ◽

Insight Into ◽

Pair Interactions

The effects of interlayer lone-pair interactions on the electronic structure of SnO are explored using density-functional theory.

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Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06023e ◽

2020 ◽

Vol 22 (6) ◽

pp. 3520-3526 ◽

Cited By ~ 1

Author(s):

Erik F. Procopio ◽

Renan N. Pedrosa ◽

Fábio A. L. de Souza ◽

Wendel S. Paz ◽

Wanderlã L. Scopel

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Band Gap ◽

Electronic Properties ◽

Water Splitting ◽

Density Functional ◽

Single Layer ◽

Two Dimensional ◽

Functional Theory ◽

Band Gap Engineering

In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer α-In2Se3 by means of density functional theory (DFT) calculations.

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DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface

Journal of Nanomaterials ◽

10.1155/2014/471351 ◽

2014 ◽

Vol 2014 ◽

pp. 1-7 ◽

Cited By ~ 5

Author(s):

M. Calvino ◽

A. Trejo ◽

M. I. Iturrios ◽

M. C. Crisóstomo ◽

Eliel Carvajal ◽

...

Keyword(s):

Electronic Structure ◽

Band Gap ◽

Density Functional ◽

Surface Passivation ◽

Phase Changes ◽

Surface Relaxation ◽

Oh Radicals ◽

Functional Theory ◽

Band Gap Engineering ◽

Chemical Surface

A study of the dependence of the electronic structure and energetic stability on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using density functional theory (DFT) and the supercell technique. The pores were modeled by removing atoms in the [001] direction to produce a surface chemistry composed of only carbon atoms (C-phase). Changes in the electronic states of the porous structures were studied by using different passivation schemes: one with hydrogen (H) atoms and the others gradually replacing pairs of H atoms with oxygen (O) atoms, fluorine (F) atoms, and hydroxide (OH) radicals. The results indicate that the band gap behavior of the C-phase pSiC depends on the number of passivation agents (other than H) per supercell. The band gap decreased with an increasing number of F, O, or OH radical groups. Furthermore, the influence of the passivation of the pSiC on its surface relaxation and the differences in such parameters as bond lengths, bond angles, and cell volume are compared between all surfaces. The results indicate the possibility of nanostructure band gap engineering based on SiC via surface passivation agents.

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A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.242.434 ◽

2015 ◽

Vol 242 ◽

pp. 434-439 ◽

Cited By ~ 2

Author(s):

Vasilii E. Gusakov

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Localized States ◽

Experimental Accuracy ◽

Functional Theory ◽

New Approach ◽

The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

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Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

Journal of Materials Chemistry A ◽

10.1039/c6ta03659g ◽

2016 ◽

Vol 4 (29) ◽

pp. 11498-11506 ◽

Cited By ~ 31

Author(s):

Taehun Lee ◽

Yonghyuk Lee ◽

Woosun Jang ◽

Aloysius Soon

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Water Splitting ◽

Anode Material ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Good Alternative ◽

Functional Theory ◽

Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

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