First-principles calculations on electronic, optical and photocatalytic properties of BiNbO4

2022 ◽  
Vol 140 ◽  
pp. 106391
Author(s):  
Rui-Bing Luo ◽  
Wei Zeng ◽  
Yi-Dan Wu ◽  
Wen-Long Jiang ◽  
Bin Tang ◽  
...  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Alexander V. Shapeev ◽  
Timon Rabczuk

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...


2020 ◽  
Vol 22 (36) ◽  
pp. 20704-20711
Author(s):  
M. Idrees ◽  
Chuong V. Nguyen ◽  
H. D. Bui ◽  
Iftikhar Ahmad ◽  
Bin Amin

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.


RSC Advances ◽  
2021 ◽  
Vol 11 (21) ◽  
pp. 13025-13029
Author(s):  
Khang D. Pham ◽  
C. V. Nguyen ◽  
Nguyen T. T. Binh ◽  
Cuong Q. Nguyen ◽  
M. Idrees ◽  
...  

In this work, we investigated the electronic, optical and photocatalytic properties of a blue phosphorene–BAs (BlueP–BAs) vdW heterostructure using first-principles calculations.


2009 ◽  
Vol 2009 ◽  
pp. 1-22 ◽  
Author(s):  
Xiliang Nie ◽  
Shuping Zhuo ◽  
Gloria Maeng ◽  
Karl Sohlberg

This paper reviews recent investigations of the influence of dopants on the optical properties ofTiO2polymorphs. The common undoped polymorphs ofTiO2are discussed and compared. The results of recent doping efforts are tabulated, and discussed in the context of doping by elements of the same chemical group. Dopant effects on the band gap and photocatalytic activity are interpreted with reference to a simple qualitative picture of theTiO2electronic structure, which is supported with first-principles calculations.


RSC Advances ◽  
2020 ◽  
Vol 10 (62) ◽  
pp. 38114-38119
Author(s):  
S. Ahmad ◽  
Iftikhar Ahmad ◽  
N. Van ◽  
B. Amin

The stacking geometry and electronic and photocatalytic properties of vdW heterostructures based on blueP and Janus SMSe and SeMS (M = Mo, W) monolayers are investigated using first principles calculations.


Optik ◽  
2020 ◽  
Vol 224 ◽  
pp. 165503
Author(s):  
Thi-Nga Do ◽  
Chuong V. Nguyen ◽  
M. Idrees ◽  
Bin Amin ◽  
Ho A. Tam ◽  
...  

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44545-44550
Author(s):  
Thi-Nga Do ◽  
M. Idrees ◽  
Nguyen T. T. Binh ◽  
Huynh V. Phuc ◽  
Nguyen N. Hieu ◽  
...  

In this work, we perform first-principles calculations to examine the electronic, optical and photocatalytic properties of the BX–ZnO (X = As, P) heterostructures.


Author(s):  
Jingnan Wang ◽  
Yuhong Huang ◽  
Fei Ma ◽  
Jianmin Zhang ◽  
Xiumei Wei ◽  
...  

The effects of −8–8% in-plane uniaxial and biaxial strains on the electronic and photocatalytic activity of tungsten disulfide/blue phosphene (WS2/BlueP) are investigated within the framework of first-principles calculations.


RSC Advances ◽  
2021 ◽  
Vol 11 (24) ◽  
pp. 14263-14268
Author(s):  
Qaisar Alam ◽  
S. Muhammad ◽  
M. Idrees ◽  
Nguyen V. Hieu ◽  
Nguyen T. T. Binh ◽  
...  

The electronic structures and optical and photocatalytic properties of SiS, P and SiC van der Waals (vdW) heterostructures are investigated by (hybrid) first-principles calculations.


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