A novel design of SiH/CeO2(111) van der Waals type-II heterojunction for water splitting

2021 ◽  
Author(s):  
Jian Zeng ◽  
Liang Xu ◽  
Xin Luo ◽  
Bojun Peng ◽  
Zongle Ma ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
First Principles Calculations ◽  
High Efficient ◽  
Efficient Type ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Splitting Water ◽  
Novel Design

Searching economical low-dimensional materials to construct the high-efficient type-II heterojunction photocatalyst for splitting water into hydrogen is very strategic. In this study, using the first-principles calculations, we construct a novel...

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

Quantum effect enhanced magnetism of C-doped phosphorene nanoribbons: first-principles calculations

2017 ◽  
Vol 19 (41) ◽  
pp. 28354-28359 ◽  
Author(s):  
Xiaolin Cai ◽  
Chunyao Niu ◽  
Yuan-Yao He ◽  
Jianjun Wang ◽  
Zhili Zhu ◽  
...  
Keyword(s):  
First Principles ◽  
Quantum Effect ◽  
First Principles Calculations ◽  
Practical Applications ◽  
Low Dimensional ◽  
Low Dimensional Materials

Manipulating magnetism of low-dimensional materials is of great importance for their practical applications.

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 First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalysts application

2021 ◽  
Author(s):  
Radha Somaiya ◽  
Deobrat Singh ◽  
Yogesh Kumar Sonvane ◽  
Sanjeev Kumar Gupta ◽  
Rajeev Ahuja
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
Photocatalytic Water Splitting ◽  
Low Dimensional ◽  
Low Dimensional Materials

Low dimensional materials possess a challenge to identify a photocatalyst suitable for photocatalytic water splitting application. We have systematically investigated that SiN, SiP, and SiAs homo-bilayers are efficient for water...

First-principles study on the type-II g-C6N6/GaS heterojunction: A promising photocatalyst for water splitting

2020 ◽  
Vol 110 ◽  
pp. 108157
Author(s):  
Meng Sun ◽  
Xiumei Wei ◽  
Jianmin Zhang ◽  
Yuhong Huang ◽  
Gangqiang Zhu
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
First Principles Study

Structure and electronic properties of C2N/graphene predicted by first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28484-28488 ◽  
Author(s):  
Dandan Wang ◽  
DongXue Han ◽  
Lei Liu ◽  
Li Niu
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Gap Opening

Graphene band gap opening is achieved when integrated with C2N. C2N/graphene heterostructures are promising materials for FETs and water splitting.

Type-II Dirac cones and electron-phonon interaction in monolayer biphenylene from first-principles calculations

2021 ◽  
Vol 104 (23) ◽  
Author(s):  
Peng-Fei Liu ◽  
Jingyu Li ◽  
Chi Zhang ◽  
Xin-Hai Tu ◽  
Junrong Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Type Ii ◽  
First Principles Calculations ◽  
Phonon Interaction ◽  
Electron Phonon Interaction
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