A first-principles study of anionic (S) and cationic (V/Nb) doped Sr2Ta2O7 for visible light photocatalysis

In order to utilize the visible light to catalyze water, UV-active Sr2Ta2O7 is engineered via co-doping of S and V/Nb to shift the valence band maximum upward and conduction band minimum downward by approximately 1 eV, respectively.

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Gallium antimonide (GaSb), structure of conduction band minimum and valence band maximum

Group IV Elements, IV-IV and III-V Compounds. Part b - Electronic, Transport, Optical and Other Properties - Landolt-Börnstein - Group III Condensed Matter ◽

10.1007/10832182_237 ◽

2005 ◽

pp. 1-3

Author(s):

Keyword(s):

Valence Band ◽

Conduction Band ◽

Gallium Antimonide ◽

Valence Band Maximum ◽

Conduction Band Minimum ◽

Band Maximum

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Iodine-Deficient BiOI Nanosheets with Lowered Valence Band Maximum To Enable Visible Light Photocatalytic Activity

ACS Sustainable Chemistry & Engineering ◽

10.1021/acssuschemeng.9b00548 ◽

2019 ◽

Vol 7 (8) ◽

pp. 7900-7907 ◽

Cited By ~ 14

Author(s):

Xuewen Wang ◽

Chengxi Zhou ◽

Lichang Yin ◽

Rongbin Zhang ◽

Gang Liu

Keyword(s):

Photocatalytic Activity ◽

Visible Light ◽

Valence Band ◽

Valence Band Maximum ◽

Band Maximum ◽

Visible Light Photocatalytic Activity ◽

Bioi Nanosheets ◽

Visible Light Photocatalytic

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Effects of Substrate Orientation on the Valence Band Splittings and Valence Band Offsets in GaN and AlN Films

MRS Proceedings ◽

10.1557/proc-482-917 ◽

1997 ◽

Vol 482 ◽

Cited By ~ 3

Author(s):

J. A. Majewski ◽

M. Städele

Keyword(s):

Valence Band ◽

Conduction Band ◽

First Principles ◽

Stacking Fault ◽

Type I ◽

Band Offsets ◽

Substrate Orientation ◽

First Principles Study

AbstractWe present a first-principles study of heteroepitaxial interfaces between GaN and both cubic as well as wurtzite AlN substrates oriented along main cubic or hexagonal directions and of stacking fault interfaces between cubic and wurtzite GaN. Our calculations show that all studied heterostructures are of type I. Valence band offsets for GaN/AlN are nearly independent of the substrate orientation and of the order of 0.8 eV. The valence and conduction band offsets for a stacking fault interface are predicted to be 40 meV and 175 meV, respectively.

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First-principles study on strontium titanate for visible light photocatalysis

Chemical Physics Letters ◽

10.1016/j.cplett.2012.11.005 ◽

2013 ◽

Vol 555 ◽

pp. 141-144 ◽

Cited By ~ 22

Author(s):

Hongfei Liu ◽

Huafeng Dong ◽

Xiuqing Meng ◽

Fengmin Wu

Keyword(s):

Visible Light ◽

Strontium Titanate ◽

First Principles ◽

Visible Light Photocatalysis ◽

First Principles Study

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First-Principles Calculations on the Electronic Structure of ZnO Nanowires

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.198-199.23 ◽

2012 ◽

Vol 198-199 ◽

pp. 23-27

Author(s):

Nan Zhang ◽

Hong Sheng Zhao ◽

Dong Yang ◽

Wen Jie Yan

Keyword(s):

Electronic Structure ◽

Band Gap ◽

Valence Band ◽

Conduction Band ◽

First Principles ◽

Density Functional ◽

Valence Band Maximum ◽

Zno Nanowires ◽

Cross Sectional ◽

Quantum Size

Based upon the density functional theory (DFT) in this paper, the first-principles approach is used to study the electronic structure of different cross-sectional diameters of ZnO [0001] nanowires of wurtzite structure. The results show that ZnO [0001] nanowires have a wide direct band gap. Located in the G-point of the Brillouin zone the conduction band minimum and valence band maximum are relatively smooth. The conduction band is mainly composed of Zn 4s and Zn 4p states, and the valence band is composed of Zn 3d and O 2p states. The effective mass of conduction band electrons and valence band holes are large while their mobility is very low which show that conductive ability of pure defect-free [0001] ZnO nanowires is weak. Along with the increase of the cross-sectional diameters, the band gap gradually decreases that indicates quantum size effects are obvious in the nano size range.

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Hydroxyl-regulated BiOI nanosheets with a highly positive valence band maximum for improved visible-light photocatalytic performance

Applied Catalysis B Environmental ◽

10.1016/j.apcatb.2019.118390 ◽

2020 ◽

Vol 268 ◽

pp. 118390 ◽

Cited By ~ 13

Author(s):

Xuewen Wang ◽

Yang Zhang ◽

Chengxi Zhou ◽

Dezhen Huo ◽

Rongbin Zhang ◽

...

Keyword(s):

Visible Light ◽

Valence Band ◽

Photocatalytic Performance ◽

Valence Band Maximum ◽

Band Maximum ◽

Positive Valence ◽

Bioi Nanosheets ◽

Visible Light Photocatalytic

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Influence of the Concentration of La High Doping on Conduction of ZnO

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.295-297.1322 ◽

2011 ◽

Vol 295-297 ◽

pp. 1322-1325

Author(s):

Zhi Hua Xiong ◽

Lan Li Chen ◽

Qi Xin Wan

Keyword(s):

Valence Band ◽

Conduction Band ◽

First Principles ◽

Lower Energy ◽

Lattice Parameter ◽

Valence Band Maximum ◽

Heavily Doped ◽

Doped Zno ◽

Systematic Understanding ◽

La Doped

We have performed a study on La heavily doped ZnO, based on the first principles. The calculated results show that with the increase of concentration of La, the lattice parameter is expanded. It is found that the top of valence band maximum is determined by the O-p states and the conduction band minimum is depended on the La-f and La-d states. The band gap of doping system is broadened as the increase of concentration of La, because the valence band moves towards lower energy more than the conduction band does. Furthermore, it is found that heavily doping of La with low concentration can enhance the conductivity of ZnO. The results are helpful to gain a systematic understanding of electrical properties of La-doped ZnO.

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