Electronic properties of highly-active Ag3AsO4 photocatalyst and its band gap modulation: an insight from hybrid-density functional calculations

2016 ◽  
Vol 18 (33) ◽  
pp. 23407-23411 ◽  
Author(s):  
Pakpoom Reunchan ◽  
Adisak Boonchun ◽  
Naoto Umezawa
Keyword(s):  
Solid Solution ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Highly Active ◽  
Band Gap Modulation ◽  
Hybrid Density Functional

The electronic properties of highly-active Ag3AsO4 photocatalyst are revealed through hybrid-density functional calculations. Its band gap can be linearly modulated by mixing with Ag3PO4 in form of solid solution Ag3AsxP1−xO4.

Structural and Electronic Properties of Oxygen Vacancies in Monoclinic HfO2

2007 ◽  
Vol 996 ◽  
Author(s):  
Peter Broqvist ◽  
Alfredo Pasquarello
Keyword(s):  
Oxygen Vacancy ◽  
Optical Absorption ◽  
Total Energy ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Structural And Electronic Properties ◽  
Defect Levels ◽  
Hybrid Density Functional

AbstractWe study structural and electronic properties of the oxygen vacancy in monoclinic HfO2 for five different charge states. We use a hybrid density functional to accurately reproduce the experimental band gap. To compare with measured defect levels, we determine total-energy differences appropriate to the considered experiments. Our results show that the oxygen vacancy can consistently account for the defect levels observed in optical absorption, direct electron injection, and trap-assisted conduction experiments.

scholarly journals Electric field tunable band-gap crossover in black(blue) phosphorus/g-ZnO van der Waals heterostructures

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34584-34590 ◽  
Author(s):  
Wei Zhang ◽  
Lifa Zhang
Keyword(s):  
Zinc Oxide ◽  
Optical Properties ◽  
Electric Field ◽  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Hybrid Density Functional ◽  
Tunable Band Gap

Using hybrid density functional calculations, we studied the electronic and optical properties of graphitic zinc oxide (g-ZnO) and phosphorene van der Waals (vdW) heterostructures.

scholarly journals Sensitization of Perovskite Strontium Stannate SrSnO3towards Visible-Light Absorption by Doping

2014 ◽  
Vol 2014 ◽  
pp. 1-3 ◽  
Author(s):  
Hungru Chen ◽  
Naoto Umezawa
Keyword(s):  
Solar Energy ◽  
Visible Light ◽  
Band Gap ◽  
Light Absorption ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Visible Light Absorption ◽  
Dopant Level ◽  
Strontium Stannate ◽  
Hybrid Density Functional

Perovskite strontium stannate SrSnO3is a promising photocatalyst. However, its band gap is too large for efficient solar energy conversion. In order to sensitize SrSnO3toward visible-light activities, the effects of doping with various selected cations and anions are investigated by using hybrid density functional calculations. Results show that doping can result in dopant level to conduction band transitions which lie lower in energy compared to the original band gap transition. Therefore, it is expected that doping SrSnO3can induce visible-light absorption.

scholarly journals Hybrid density functional calculations of the band gap ofGaxIn1−xN

2009 ◽  
Vol 80 (11) ◽  
Author(s):  
Xifan Wu ◽  
Eric J. Walter ◽  
Andrew M. Rappe ◽  
Roberto Car ◽  
Annabella Selloni
Keyword(s):  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hybrid Density Functional

scholarly journals Defects and Strain Engineering of Structural, Elastic, and Electronic Properties of Boron-Phosphide Monolayer: A Hybrid Density Functional Theory Study

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1395
Author(s):  
Fang-Qiang Li ◽  
Yang Zhang ◽  
Sheng-Li Zhang
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Boron Phosphide ◽  
Hybrid Density Functional

Defects and in-plane strain have significant effects on the electronic properties of two-dimensional nanostructures. However, due to the influence of substrate and environmental conditions, defects and strain are inevitable during the growth or processing. In this study, hybrid density functional theory was employed to systematically investigate the electronic properties of boron-phosphide monolayers tuned by the in-plane biaxial strain and defects. Four types of defects were considered: B-vacancy (B_v), P-vacancy (P_v), double vacancy (D_v), and Stone–Wales (S-W). Charge density difference and Bader charge analysis were performed to characterize the structural properties of defective monolayers. All of these defects could result in the boron-phosphide monolayer being much softer with anisotropic in-plane Young’s modulus, which is different from the isotropic modulus of the pure layer. The calculated electronic structures show that the P_v, D_v, and S-W defective monolayers are indirect band gap semiconductors, while the B_v defective system is metallic, which is different from the direct band gap of the pure boron-phosphide monolayer. In addition, the in-plane biaxial strain can monotonically tune the band gap of the boron-phosphide monolayer. The band gap increases with the increasing tension strain, while it decreases as the compression strain increases. Our results suggest that the defects and in-plane strain are effective for tuning the electronic properties of the boron-phosphide monolayer, which could motivate further studies to exploit the promising application in electronics and optoelectronics based on the boron-phosphide monolayer.

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