scholarly journals Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation

Materials ◽  
2020 ◽  
Vol 13 (2) ◽  
pp. 323 ◽  
Author(s):  
Zhan Qu ◽  
Yali Su ◽  
Li Sun ◽  
Feng Liang ◽  
Guohe Zhang
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Band Alignment ◽  
Interfacial Structure ◽  
First Principle ◽  
Electron Hole ◽  
Photocatalytic Ability ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Electronic And Optical Properties

Using the first-principle calculation that is based on the density functional theory (DFT), our group gains some insights of the structural, electronic and optical properties of two brand new types of BiOI/TiO2 heterojunctions: 1I-terminated BiOI {001} surface/TiO2 (1I-BiOI/TiO2) and BiO-terminated BiOI {001} surface/TiO2 (BiO-BiOI/TiO2). The calculation illustrates that BiOI/TiO2 heterojunction has excellent mechanical stability, and it shows that there is a great possibility for the BiOI/TiO2 heterojunction to be used in visible-light range, hence the photocatalytic ability can be enhanced dramatically. Especially, from the calculation, we discovered that there are two specific properties: the band-gap of 1I-BiOI/TiO2 heterojunction reduces to 0.28 eV, and the BiO-BiOI/TiO2 semiconductor material changes to n-type. The calculated band offset (BOs) for 1I-BiOI/TiO2 heterojunction indicates that the interfacial structure contributes a lot to a suitable band alignment which can disperse the photo-generated carriers into the opposite sides of the interface, so this could effectively weaken the electron-hole recombination. Meanwhile, the built-in potential around the interface accelerates the movement of the photo-generated electron-hole pairs. We believe this is the reason that the BiOI/TiO2 material shows perfect photocatalytic performance. This paper can provide theoretical support for the related research, especially the further research of the BiOI-based material.

First-principle calculation of electronic and optical properties of VO2 by GGA-1/2 quasiparticle approximation

2020 ◽  
Vol 128 (23) ◽  
pp. 235705
Author(s):  
Chen Ling ◽  
Zhengjing Zhao ◽  
Xinyuan Hu ◽  
Dan Wang ◽  
Jingbo Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Electronic And Optical Properties

COMPARISON OF ELECTRONIC AND OPTICAL PROPERTIES OF GaN MONOLAYER AND BULK STRUCTURE: A FIRST PRINCIPLE STUDY

2016 ◽  
Vol 23 (04) ◽  
pp. 1650026 ◽  
Author(s):  
MUHAMMAD IMRAN ◽  
FAYYAZ HUSSAIN ◽  
MUHAMMAD RASHID ◽  
HAFEEZ ULLAH ◽  
ATIF SATTAR ◽  
...  
Keyword(s):  
Optical Properties ◽  
Binding Energies ◽  
First Principle ◽  
Promising Candidate ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Electronic And Optical Properties ◽  
Electronic Screening ◽  
Potential Applications ◽  
Bulk Structure

The semiconducting two-dimensional (2D) architectures materials have potential applications in electronics and optics. The design and search of new 2D materials have attracted extensive attention recently. In this study, first principle calculation has been done on 2D gallium nitride (GaN) monolayer with respect to its formation and binding energies. The electronic and optical properties are also investigated. It is found that the single isolated GaN sheet is forming mainly ionic GaN bonds despite a slightly weaker GaN interaction as compared with its bulk counterpart. The dielectric constant value of 2D GaN is smaller as compared to 3D GaN due to less effective electronic screening effect in the layer, which is accompanied by lesser optical adsorption range and suggested to be a promising candidate in electronic and optoelectronic devices.

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