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.

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 First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks

2016 ◽  
Vol 94 (8) ◽  
Author(s):  
Masahiko G. Yamada ◽  
Tomohiro Soejima ◽  
Naoto Tsuji ◽  
Daisuke Hirai ◽  
Mircea Dincă ◽  
...  
Keyword(s):  
First Principles ◽  
Metal Organic Frameworks ◽  
Flat Band ◽  
Two Dimensional ◽  
Kagome Lattice ◽  
Kagomé Lattice ◽  
Metal Organic

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.

scholarly journals The origins of charge separation in anisotropic facet photocatalysts investigated through first-principles calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18500-18508
Author(s):  
Shun-Chiao Chan ◽  
Yu-Lin Cheng ◽  
Bor Kae Chang ◽  
Che-Wun Hong
Keyword(s):  
First Principles ◽  
Charge Separation ◽  
First Principles Calculations ◽  
Design And Development ◽  
First Time

The anisotropic (110)/(100) facet junction built-in potential in SrTiO3 is estimated at 2.9 V using DFT for the first time, which can help in further design and development of efficient photocatalysts using such anisotropic-facet engineering.

scholarly journals Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽  
2021 ◽  
Author(s):  
Sergio Bravo ◽  
M. Pacheco ◽  
V. Nuñez ◽  
J. D. Correa ◽  
Leonor Chico
Keyword(s):  
First Principles ◽  
Optical Response ◽  
Symmetry Analysis ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

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...

Designing two Dimensional Dodecagonal Boron Nitride

CrystEngComm ◽  
2022 ◽  
Author(s):  
Hajime Suzuki ◽  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Fatih Ersan ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Two-dimensional dodecagonal boron nitride is designed via first principles calculations. Calculations unveil that the proposed two-dimensional dodecagonal boron nitride is energetically stable and less dense than what is observed with...

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