Two-dimensional hexagonal chromium chalco-halides with large vertical piezoelectricity, high-temperature ferromagnetism, and high magnetic anisotropy

2020 ◽  
Vol 22 (26) ◽  
pp. 14503-14513 ◽  
Author(s):  
Wen-Zhi Xiao ◽  
Liang Xu ◽  
Gang Xiao ◽  
Ling-Ling Wang ◽  
Xiong-Ying Dai
Keyword(s):  
High Temperature ◽  
Magnetic Anisotropy ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Two-dimensional hexagonal chromium chalco-halides with large vertical piezoelectricity, high-temperature ferromagnetism, and high magnetic anisotropy are predicted by first-principles calculations.

scholarly journals 1T-CrO2 Monolayer: A High-Temperature Dirac Half-Metal for High-Speed Spintronics

2021 ◽  
Author(s):  
Shenda He ◽  
Pan Zhou ◽  
Yi Yang ◽  
Wei Wang ◽  
Lizhong Sun
Keyword(s):  
High Temperature ◽  
Ground State ◽  
First Principles ◽  
High Speed ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Conduction Electrons ◽  
Half Metal ◽  
Ferromagnetic Ground State

Two-dimensional (2D) materials with complete spin-polarization, high-speed conduction electrons, large Curie temperature, and robust ferromagnetic ground state are desirable for spintronic applications. Based on first-principles calculations, we demonstrate that the...

Giant magnetic anisotropy of a 5d transition metal decorated two-dimensional polyphthalocyanine framework

2016 ◽  
Vol 4 (11) ◽  
pp. 2147-2154 ◽  
Author(s):  
Peng Wang ◽  
Xue Jiang ◽  
Jun Hu ◽  
Xiaoming Huang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
Magnetic Anisotropy ◽  
First Principles ◽  
Perpendicular Magnetic Anisotropy ◽  
Two Dimensional ◽  
First Principles Calculations

Giant perpendicular magnetic anisotropy is found in a 5d transition-metal adatom decorated two dimensional (2D) polyphthalocyanine framework (TM@Pc) by means of first-principles calculations.

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...

Defect Complexes and Non-Equilibrium Processes Underlying the P-Type Doping of GaN

1998 ◽  
Vol 537 ◽  
Author(s):  
Fernando A. Reboredo ◽  
Sokrates T. Pantelides
Keyword(s):  
High Temperature ◽  
Experimental Evidence ◽  
First Principles ◽  
Final Anneal ◽  
First Principles Calculations ◽  
Defect Complexes ◽  
Equilibrium Processes ◽  
Open Questions ◽  
High Temperature Anneal ◽  
P Type

AbstractIt is well known that hydrogen plays a key role in p-type doping of GaN. It is believed that H passivates substitutional Mg during growth by forming a Mgs-N-Hi complex; in subsequent annealing, H is removed, resulting in p-type doping. Several open questions have remained, however, such as experimental evidence for other complexes involving Mg and H and difficulties in accounting for the relatively high-temperature anneal needed to remove H. We present first principles calculations in terms of which we show that the doping process is in fact significantly more complex. In particular, interstitial Mg plays a major role in limiting p-type doping. Overall, several substitutional/interstitial complexes form and can bind H, with vibrational frequencies that account for hitherto unidentified observed lines. We predict that these defects, which limit doping efficiency, can be eliminated by annealing in an atmosphere of H and N prior to the final anneal that removes H.

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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