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.

First-principles study of two-dimensional NbSe2H/g-ZnO van der Waals heterostructures as a water splitting photocatalyst

2021 ◽  
Author(s):  
Keat Hoe Yeoh ◽  
Khian-Hooi Chew ◽  
Tiem Leong Yoon ◽  
Robin Chang Yee Hui ◽  
Duu Sheng Ong
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Vdw Heterostructure

Based on first-principles calculations, we propose a new two-dimensional (2D) van der Waal (vdW) heterostructure that can be used as a photocatalyst for water splitting. The heterostructure consists of vertically...

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...

scholarly journals A first principles study of the interaction between two-dimensional black phosphorus and Al2O3dielectric

RSC Advances ◽  
2017 ◽  
Vol 7 (23) ◽  
pp. 13777-13783 ◽  
Author(s):  
Jie Sun ◽  
Na Lin ◽  
Cheng Tang ◽  
Hao Ren ◽  
Xian Zhao
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Black Phosphorus ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study

First principles calculations have been performed to study the structural, energetic, and electronic properties of BP on Al-terminated and hydroxylated Al2O3(0001) surfaces.

Half-metallic and magnetic semiconducting behaviors of metal-doped blue phosphorus nanoribbons from first-principles calculations

2018 ◽  
Vol 20 (11) ◽  
pp. 7635-7642 ◽  
Author(s):  
Si-Cong Zhu ◽  
Cho-Tung Yip ◽  
Shun-Jin Peng ◽  
Kai-Ming Wu ◽  
Kai-Lun Yao ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Metal Atom ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Metal Doped ◽  
Blue Phosphorene

We investigate the electronic and magnetic properties of substitutional metal atom impurities in two-dimensional (2D) blue phosphorene nanoribbons using first-principles calculations.

scholarly journals Anisotropic optical properties induced by uniaxial strain of monolayer C3N: a first-principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (23) ◽  
pp. 13133-13144 ◽  
Author(s):  
Qing-Yuan Chen ◽  
Ming-yang Liu ◽  
Chao Cao ◽  
Yao He
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Structural Properties ◽  
First Principles ◽  
Uniaxial Strain ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Different Strains

The optical properties, structural properties and electronic properties of a new two-dimensional (2D) monolayer C3N under different strains are studied in this paper by using first-principles calculations.

Bimetallenes for selective electrocatalytic conversion of CO2: a first-principles study

2020 ◽  
Vol 8 (25) ◽  
pp. 12457-12462
Author(s):  
Zhonglong Zhao ◽  
Gang Lu
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study ◽  
First Time

Two-dimensional bimetallenes are explored for the first time as promising electrocatalysts for CO2 conversion by extensive first-principles calculations.

scholarly journals Electronic structure, optoelectronic properties and enhanced photocatalytic response of GaN–GeC van der Waals heterostructures: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (40) ◽  
pp. 24127-24133 ◽  
Author(s):  
Pham T. Huong ◽  
M. Idrees ◽  
B. Amin ◽  
Nguyen N. Hieu ◽  
Huynh V. Phuc ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Van Der Waals ◽  
Single Layer ◽  
Optoelectronic Properties ◽  
Optical Characteristics ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Vdw Heterostructure

In this work, we systematically studied the electronic structure and optical characteristics of van der Waals (vdW) heterostructure composed of a single layer of GaN and GeC using first principles calculations.

Chemically functionalized germanene for spintronic devices: a first-principles study

2016 ◽  
Vol 18 (14) ◽  
pp. 9809-9815 ◽  
Author(s):  
Jun Zhao ◽  
Hui Zeng
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Spintronic Devices ◽  
First Principles Study

We have carried out first-principles calculations to explore various chemically functionalized germanene nanomaterials as two-dimensional spintronic devices.

scholarly journals Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

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 ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
High Efficiency ◽  
Van Der Waals ◽  
Band Alignment ◽  
Photocatalytic Properties ◽  
Type I ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study

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

scholarly journals Atomically thin binary V–V compound semiconductor: a first-principles study

2016 ◽  
Vol 4 (27) ◽  
pp. 6581-6587 ◽  
Author(s):  
Weiyang Yu ◽  
Chun-Yao Niu ◽  
Zhili Zhu ◽  
Xiangfu Wang ◽  
Wei-Bing Zhang
Keyword(s):  
First Principles ◽  
Compound Semiconductors ◽  
Compound Semiconductor ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Black Phosphorene ◽  
Blue Phosphorene

Using first-principles calculations, we propose a class of unexplored binary V–V compound semiconductors with monolayer black phosphorene and blue phosphorene structures.

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