Two-dimensional cyanates: stabilization through hydrogenation

2016 ◽  
Vol 18 (21) ◽  
pp. 14662-14666 ◽  
Author(s):  
Leonidas Tsetseris
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Two Dimensional ◽  
First Principles Calculations

According to first-principles calculations, it should be possible to grow two-dimensional (2D) forms of copper thio-cyanate (CuSCN) and copper seleno-cyanate (CuSeCN) since their energies are only marginally higher than those of their most stable three-dimensional (3D) wurtzite structures.

Superhard three-dimensional B3N4 with two-dimensional metallicity

2017 ◽  
Vol 5 (24) ◽  
pp. 5897-5901 ◽  
Author(s):  
Chenlong Xie ◽  
Mengdong Ma ◽  
Chao Liu ◽  
Yilong Pan ◽  
Mei Xiong ◽  
...  
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Ambient Pressure ◽  
Three Dimensional ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Metallic Conduction ◽  
Boron Sheets

Using first-principles calculations, we uncovered that t-B3N4 is metastable at ambient pressure, but becomes stable under high pressure. The metallic conduction of t-B3N4 is interrupted by the insulated boron sheets stacked along the c axis, giving rise to its 2D metallicity.

scholarly journals Spin photogalvanic effect in two-dimensional collinear antiferromagnets

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Rui-Chun Xiao ◽  
Ding-Fu Shao ◽  
Yu-Hang Li ◽  
Hua Jiang
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Spin Current ◽  
Symmetry Analysis ◽  
Honeycomb Lattice ◽  
Pure Spin ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Photogalvanic Effect ◽  
Physical Phenomena

AbstractRecent discovered two-dimensional (2D) antiferromagnetic (AFM) van der Waals quantum materials have attracted increasing interest due to the emergent exotic physical phenomena. The spintronic properties utilizing the intrinsic AFM state in 2D antiferromagnets, however, have been rarely found. Here we show that the spin photogalvanic effect (SPGE), which has been predicted in three-dimensional (3D) antiferromagnets, can intrinsically emerge in 2D antiferromagnets for promising spintronic applications. Based on the symmetry analysis of possible AFM orders in the honeycomb lattice, we conclude suitable 2D AFM candidate materials for realizing the SPGE. We choose two experimentally synthesized 2D collinear AFM materials, monolayer MnPS3, and bilayer CrCl3, as representative materials to perform first-principles calculations, and find that they support sizable SPGE. The SPGE in collinear 2D AFM materials can be utilized to generate pure spin current in a contactless and ultra-fast way.

scholarly journals Significant enhancement of the thermoelectric properties of CaP3 through reducing the dimensionality

2020 ◽  
Vol 1 (9) ◽  
pp. 3322-3332
Author(s):  
Xue-Liang Zhu ◽  
Peng-Fei Liu ◽  
Yi-Yuan Wu ◽  
Ping Zhang ◽  
Guofeng Xie ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Three Dimensional ◽  
Significant Enhancement ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boltzmann Transport

Through first-principles calculations and using the Boltzmann transport equation, we explore the thermoelectric (TE) properties of CaP3 from the three-dimensional (3D) bulk form to a two-dimensional (2D) monolayer and find that the TE properties are greatly enhanced by reducing the dimensionality.

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 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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