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.

Interface States in SiO2/4H-SiC(0001) Interfaces from First-Principles: Effects of Si-Si Bonds and of Nitrogen Atom Termination

2005 ◽  
Vol 483-485 ◽  
pp. 573-576 ◽  
Author(s):  
Toshiharu Ohnuma ◽  
Hidekazu Tsuchida ◽  
Tamotsu Jikimoto ◽  
Atsumi Miyashita ◽  
Masahito Yoshikawa
Keyword(s):  
Nitrogen Atom ◽  
Valence Band ◽  
First Principles ◽  
Interface States ◽  
Band Edge ◽  
Valence Band Edge ◽  
First Principles Calculations ◽  
Dangling Bond

First-principles calculations for the abrupt SiO2/4H-SiC interfaces accounting for Si-Si bonding and Nitrogen atom termination have been performed. Interface states due to Si-Si bonds appear at the valence band edge. Interface states at the midgap vanish when N atom terminates the Si dangling bond, but the interface states arising from the Si-N bonds appear at the valence band edge at the same time.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

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.

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.

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...

scholarly journals Calculation of Band Offsets of Mg(OH)2-Based Heterostructures

2021 ◽  
Vol 2 (3) ◽  
pp. 274-283
Author(s):  
Masaya Ichimura
Keyword(s):  
Solar Cells ◽  
Valence Band ◽  
Dye Sensitized Solar Cells ◽  
Band Alignment ◽  
First Principles Calculation ◽  
Band Edge ◽  
Level Energy ◽  
Type I ◽  
Valence Band Edge ◽  
Generalized Gradient

The band alignment of Mg(OH)2-based heterostructures is investigated based on first-principles calculation. (111)-MgO/(0001)-Mg(OH)2 and (0001)-wurtzite ZnO/(0001)-Mg(OH)2 heterostructures are considered. The O 2s level energy is obtained for each O atom in the heterostructure supercell, and the band edge energies are evaluated following the procedure of the core-level spectroscopy. The calculation is based on the generalized gradient approximation with the on-site Coulomb interaction parameter U considered for Zn. For MgO/Mg(OH)2, the band alignment is of type II, and the valence band edge of MgO is higher by 1.6 eV than that of Mg(OH)2. For ZnO/Mg(OH)2, the band alignment is of type I, and the valence band edge of ZnO is higher by 0.5 eV than that of Mg(OH)2. Assuming the transitivity rule, it is expected that Mg(OH)2 can be used for certain types of heterostructure solar cells and dye-sensitized solar cells to improve the performance.

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