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 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.

A novel two-dimensional MgB6 crystal: metal-layer stabilized boron kagome lattice

2015 ◽  
Vol 17 (2) ◽  
pp. 1093-1098 ◽  
Author(s):  
Sheng-Yi Xie ◽  
Xian-Bin Li ◽  
Wei Quan Tian ◽  
Nian-Ke Chen ◽  
Yeliang Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Metal Layer ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Kagome Lattice ◽  
Kagomé Lattice ◽  
First Time

Based on first-principles calculations, we designed for the first time a boron-kagome-based two-dimensional MgB6 crystal, in which two boron kagome layers sandwich a triangular magnesium layer.

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.

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.

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.

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...

Two-dimensional Janus Semiconductors BiTeCl and BiTeBr monolayers: A first-principles study of the tunable electronic properties via electric field and mechanical strain

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
Siavash Karbasizadeh ◽  
Catherine Stampfl ◽  
Mehrdad Faraji ◽  
Hoat Do Minh ◽  
...  
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Mechanical Strain ◽  
Two Dimensional ◽  
First Principles Study ◽  
First Time

Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano 14, 15626 (2020)], herein for the first time, we...

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

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