scholarly journals Accurate first-principles evaluation of structural, electronic, optical and photocatalytic properties of BaHfO3 and SrHfO3 perovskites

2022 ◽  
Vol 892 ◽  
pp. 162071
Author(s):  
Shahbaz Ahmed ◽  
Waqas Zulfiqar ◽  
Farrukh Javed ◽  
Hurriya Arshad ◽  
Ghulam Abbas ◽  
...  
Keyword(s):  
First Principles ◽  
Photocatalytic Properties

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

2021 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Alexander V. Shapeev ◽  
Timon Rabczuk
Keyword(s):  
First Principles ◽  
Thermal Transport ◽  
2D Materials ◽  
Layered Materials ◽  
Photocatalytic Properties ◽  
Two Dimensional ◽  
First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

The Photocatalytic Properties of VZn–N Co-doped ZnO: A First-Principles Investigation

2020 ◽  
Vol 150 (10) ◽  
pp. 2792-2797
Author(s):  
Luyan Li ◽  
Qiaoya Lv ◽  
Yafang Li ◽  
Longlong Li ◽  
Yanjie Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
Photocatalytic Properties ◽  
Doped Zno ◽  
Co Doped

van der Waals heterostructures based on MSSe (M = Mo, W) and graphene-like GaN: enhanced optoelectronic and photocatalytic properties for water splitting

2020 ◽  
Vol 22 (36) ◽  
pp. 20704-20711
Author(s):  
M. Idrees ◽  
Chuong V. Nguyen ◽  
H. D. Bui ◽  
Iftikhar Ahmad ◽  
Bin Amin
Keyword(s):  
Water Splitting ◽  
Geometric Structure ◽  
First Principles ◽  
Van Der Waals ◽  
Photocatalytic Properties ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures

The geometric structure, electronic, optical and photocatalytic properties of MSSe–g-GaN (M = Mo, W) van der Waals (vdW) heterostructures are investigated by performing first-principles calculations.

First-principles study on the elastic, electronic and photocatalytic properties of multiferroic material InFeO3 under strain

2021 ◽  
pp. 2150215
Author(s):  
Xiang-Fu Xu ◽  
Guo-Xia Lai ◽  
Kun-Ren Su ◽  
Han-Lu Wang ◽  
Su-Mei Hu ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
High Efficiency ◽  
Mechanical Stability ◽  
Multiferroic Material ◽  
Photocatalytic Properties ◽  
Stability Conditions ◽  
Elastic Coefficient ◽  
Functional Theory

The elastic and photocatalytic properties of multiferroic material InFeO3 under strain are calculated through density functional theory. The calculated results indicate that the intrinsic InFeO3 and the strained InFeO3 meet the mechanical stability conditions and hold a relatively larger elastic coefficient than popular multiferroic material BiFeO3. The calculated bandgap and band edge of InFeO3 under tensile strain show that InFeO3 could be a high-efficiency photocatalytic hydrogen production material. InFeO3 under tensile strain holds the ability of photocatalytic water splitting to produce hydrogen with excellent ferroelectric, mechanical properties and absorption of visible light.

Enhanced photocatalytic properties of Bi4O5Br2 by Mn doping: a first principles study

2018 ◽  
Vol 5 (7) ◽  
pp. 075512 ◽  
Author(s):  
Weibin Zhang ◽  
Shanjun Chen ◽  
Meilin He ◽  
Gangqiang Zhu ◽  
Woochul Yang ◽  
...  
Keyword(s):  
First Principles ◽  
Photocatalytic Properties ◽  
Mn Doping ◽  
First Principles Study
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