Size-dependent electronic, optical and photocatalytic properties of Ti3C2O2 quantum dots studied by first-principles calculations

2020 ◽  
Vol 124 ◽  
pp. 114328
Author(s):  
Yi-min Ding ◽  
Xiaomin Nie ◽  
Huilong Dong ◽  
Nopporn Rujisamphan ◽  
Youyong Li
Keyword(s):  
Quantum Dots ◽  
First Principles ◽  
Photocatalytic Properties ◽  
First Principles Calculations ◽  
Size Dependent

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...

Size-dependent piezoelectricity in zinc oxide nanofilms from first-principles calculations

2007 ◽  
Vol 90 (3) ◽  
pp. 033108 ◽  
Author(s):  
Chun Li ◽  
Wanlin Guo ◽  
Yong Kong ◽  
Huajian Gao
Keyword(s):  
Zinc Oxide ◽  
First Principles ◽  
First Principles Calculations ◽  
Size Dependent

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.

Size-dependent strain in fivefold twins of gold

2021 ◽  
Vol 77 (1) ◽  
pp. 93-98
Author(s):  
Hao Wu ◽  
Rong Yu ◽  
Jing Zhu ◽  
Wei Chen ◽  
Yadong Li ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
Geometrical Constraint ◽  
Size Dependent ◽  
Transmission Electron ◽  
Dependent Strain ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Aberration Corrected

Multiple twinned structures are common in low-dimensional materials. They are intrinsically strained due to the geometrical constraint imposed by the non-crystallographic fivefold symmetry. In this study, the strain distributions in sub-10 nm fivefold twins of gold have been analyzed by combining aberration-corrected transmission electron microscopy and first-principles calculations. Bending of atomic planes has been measured by both experiments and calculations, and its contribution to the filling of the angular gap was shown to be size-dependent.

scholarly journals Two-dimensional blue phosphorene–BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

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 ◽  
...  
Keyword(s):  
First Principles ◽  
Photocatalytic Properties ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Vdw Heterostructure ◽  
Blue Phosphorene

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

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