A 2D ferromagnetic semiconductor in monolayer Cr-trihalide and its Janus structures

2018 ◽  
Vol 20 (33) ◽  
pp. 21755-21763 ◽  
Author(s):  
Mohammed Moaied ◽  
Jiyoul Lee ◽  
Jisang Hong
Keyword(s):  
Physical Properties ◽  
First Principles ◽  
Ferromagnetic Semiconductor ◽  
Two Dimensional ◽  
First Principles Calculations

Using first principles calculations, we explored the physical properties of two-dimensional (2D) Cr-trihalide X3–Cr2–X3 or CrX3 (X = Cl, Br, I) and its Janus monolayers X3–Cr2–Y3 (X and Y = Cl, Br, I) where X ≠ Y.

Lead monoxide: a two-dimensional ferromagnetic semiconductor induced by hole-doping

2017 ◽  
Vol 5 (18) ◽  
pp. 4520-4525 ◽  
Author(s):  
Yao Wang ◽  
Qingyun Zhang ◽  
Qian Shen ◽  
Yingchun Cheng ◽  
Udo Schwingenschlögl ◽  
...  
Keyword(s):  
Valence Band ◽  
First Principles ◽  
Ferromagnetic Semiconductor ◽  
Band Edge ◽  
Hole Doping ◽  
Valence Band Edge ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Hove Singularity ◽  
Lead Monoxide

We employ first-principles calculations to demonstrate ferromagnetic ground states for single- and multi-layer lead monoxide (PbO) under hole-doping, originating from a van Hove singularity at the valence band edge.

Improved thermoelectric properties of WS2-WSe2 phononic crystals: insights from first-principles calculations

Nanoscale ◽  
2021 ◽  
Author(s):  
Dan Han ◽  
Xiaoheng Yang ◽  
Mu Du ◽  
Gongming Xin ◽  
Jingchao Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Physical Properties ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Phononic Crystals ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
First Principles Calculations

Recently, two-dimensional transition metal dichalcogenide (TMDC) monolayers have stirred much attention owing to their excellent physical properties. In the present study, we systematically investigate the thermoelectric properties of different WS2-WSe2...

Room Temperature Spontaneous Valley Polarization in Two-dimensional FeClBr Monolayer

Nanoscale ◽  
2021 ◽  
Author(s):  
Rui Li ◽  
Jiawei Jiang ◽  
Wenbo Mi ◽  
Haili Bai
Keyword(s):  
First Principles ◽  
Room Temperature ◽  
Ferromagnetic Semiconductor ◽  
Degree Of Freedom ◽  
Information Storage ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Valley Polarization ◽  
Bloch Electrons

Valley degree of freedom of Bloch electrons provides a proper platform to realize information storage and processing. Using first-principles calculations, we propose that FeClBr monolayer is a ferromagnetic semiconductor with...

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.

scholarly journals Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Sahib Hasan ◽  
Khagendra Baral ◽  
Neng Li ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Physical Properties ◽  
First Principles ◽  
Experimental Studies ◽  
First Principles Calculations ◽  
Chalcogenide Semiconductors ◽  
Optical And Mechanical Properties ◽  
Very Large Database ◽  
Unique Composition ◽  
Fundamental Physical

AbstractChalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; $$\hbox {x} = 1$$ x = 1 , 2, 3; $$\hbox {y} = 0$$ y = 0 , 1, 2, 5; $$\hbox {z} = 0$$ z = 0 , 1, 2 and $$\hbox {n} = 3$$ n = 3 , 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

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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