Quantum Spin Hall Insulators and Topological Rashba-splitting Edge States in Two-dimensional CX3 (X=Sb, Bi)

2020 ◽  
Author(s):  
Shanshan Wang ◽  
Wencong Sun ◽  
Shuai Dong
Keyword(s):  
First Principles ◽  
Condensed Matter ◽  
Electronic Devices ◽  
Quantum Spin ◽  
Two Dimensional ◽  
Edge States ◽  
First Principles Calculations ◽  
Topological Materials ◽  
Potential Applications ◽  
High Carrier

Two-dimensional topological materials inspired intense interest in condensed matter physics due to their high carrier mobilities and potential applications in electronic devices. Here, based on first-principles calculations, we found that...

scholarly journals Interface-induced sign reversal of the anomalous Hall effect in magnetic topological insulator heterostructures

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Fei Wang ◽  
Xuepeng Wang ◽  
Yi-Fan Zhao ◽  
Di Xiao ◽  
Ling-Jie Zhou ◽  
...  
Keyword(s):  
Hall Effect ◽  
Electric Fields ◽  
First Principles ◽  
Berry Phase ◽  
Condensed Matter ◽  
Anomalous Hall Effect ◽  
First Principles Calculations ◽  
Sign Reversal ◽  
Berry Curvature ◽  
Topological Materials

AbstractThe Berry phase picture provides important insights into the electronic properties of condensed matter systems. The intrinsic anomalous Hall (AH) effect can be understood as the consequence of non-zero Berry curvature in momentum space. Here, we fabricate TI/magnetic TI heterostructures and find that the sign of the AH effect in the magnetic TI layer can be changed from being positive to negative with increasing the thickness of the top TI layer. Our first-principles calculations show that the built-in electric fields at the TI/magnetic TI interface influence the band structure of the magnetic TI layer, and thus lead to a reconstruction of the Berry curvature in the heterostructure samples. Based on the interface-induced AH effect with a negative sign in TI/V-doped TI bilayer structures, we create an artificial “topological Hall effect”-like feature in the Hall trace of the V-doped TI/TI/Cr-doped TI sandwich heterostructures. Our study provides a new route to create the Berry curvature change in magnetic topological materials that may lead to potential technological applications.

Two-dimensional layered Janus-In2SeTe/C2N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations

2020 ◽  
Vol 44 (37) ◽  
pp. 16092-16100
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Hui Li ◽  
Xue-Feng Yang ◽  
Rui-Qi Zhao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Sustainable Energy ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Potential Applications

Through DFT calculations, Janus-In2SeTe/C2N heterostructures are found to have great potential applications in the fields of clean and sustainable energy.

Hydrogenation as a source of superconductivity in two-dimensional TiB2

2021 ◽  
pp. 2150057
Author(s):  
Hui Wang ◽  
Chen Pan ◽  
Sheng-Yan Wang ◽  
Hong Jiang ◽  
Yin-Chang Zhao ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Vibration Frequency ◽  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Density Functional Perturbation Theory ◽  
Potential Applications

Using first-principles calculations based on density functional perturbation theory, we demonstrate hydrogenation-induced superconductivity in monolayer TiB2H. Hydrogen adatoms destroy the Dirac state of monolayer TiB2 and monolayer TiB2H has a high vibration frequency. Monolayer TiB2H is a phonon-mediated superconductor. Monolayer TiB2H has a predicted [Formula: see text] of 8[Formula: see text]K, which further increases under external tensile strain. Thus, this study extends our understanding of superconductivity in two-dimensional (2D) materials and its potential applications.

Novel two-dimensional semiconductor SnP3: high stability, tunable bandgaps and high carrier mobility explored using first-principles calculations

2018 ◽  
Vol 6 (25) ◽  
pp. 11890-11897 ◽  
Author(s):  
Songsong Sun ◽  
Fanchen Meng ◽  
Hongyan Wang ◽  
Hui Wang ◽  
Yuxiang Ni
Keyword(s):  
First Principles ◽  
Carrier Mobility ◽  
High Stability ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
2D Material ◽  
High Carrier Mobility ◽  
High Carrier

A novel semiconducting 2D material based on monolayer and bilayer SnP3 is proposed using first-principles calculations.

scholarly journals Strain induced quantum spin Hall insulator in monolayer β-BiSb from first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (44) ◽  
pp. 27816-27822 ◽  
Author(s):  
Weiyang Yu ◽  
Chun-Yao Niu ◽  
Zhili Zhu ◽  
Xiaolin Cai ◽  
Liwei Zhang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Quantum Transport ◽  
Topological Insulator ◽  
First Principles ◽  
Electronic Devices ◽  
Quantum Spin ◽  
Lower Power ◽  
First Principles Study ◽  
Potential Applications ◽  
Quantum Spin Hall

Topological insulator (TI) is a peculiar phase of matter exhibiting excellent quantum transport properties with potential applications in lower-power-consuming electronic devices.

Penta-MX2 (M = Ni, Pd and Pt; X = P and As) monolayers: direct band-gap semiconductors with high carrier mobility

2019 ◽  
Vol 7 (12) ◽  
pp. 3569-3575 ◽  
Author(s):  
Shifeng Qian ◽  
Xiaowei Sheng ◽  
Xian Xu ◽  
Yuxiang Wu ◽  
Ning Lu ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Carrier Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ring Network ◽  
Direct Band Gap ◽  
Direct Band ◽  
High Carrier Mobility ◽  
High Carrier

Two-dimensional binary MX2 (M = Ni, Pd and Pt; X = P and As) exhibiting a beautiful pentagonal ring network is discussed through first principles calculations.

Peeling Silicene From Model Silver Substrates in Molecular Dynamics Simulations

2015 ◽  
Vol 82 (10) ◽  
Author(s):  
Zhao Qin ◽  
Zhiping Xu ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Electronic Devices ◽  
Honeycomb Structure ◽  
Atomistic Simulations ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Semiconducting Properties ◽  
Silver Substrate ◽  
Dynamics Simulations

Silicene is a two-dimensional (2D) allotrope of silicon with a rippled or corrugated honeycomb structure in analogy to graphene. Its semiconducting properties make it attractive for developing future nano-electronic devices. However, it has been challenging to obtain its naked form by using a mechanical exfoliation method as what has been applied to graphene. Here, we use fully atomistic simulations with an effective potential for the silver substrate derived from first-principles calculations to investigate possible ways of peeling silicene solely by mechanical force. We find that the peeling direction is critical for exfoliating silicene and the peeling at a 45 deg angle with the substrate is the most efficient one to detach silicene. Our study could help to understand the mechanics of silicene on substrates and guide the technology of isolation of silicene from the substrate on which it is synthesized.

Highly Tunable Electronic Structure and Linear Dichroism in 90° Twisted α-Phosphorus Carbide Bilayer: A First-Principles Calculation

2021 ◽  
Author(s):  
Weiwei Liu ◽  
Hongwei Bao ◽  
Yan Li ◽  
Fei Ma
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Carrier Mobility ◽  
Electronic Devices ◽  
Linear Dichroism ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Application Potential ◽  
High Carrier Mobility ◽  
High Carrier

α-phosphorus carbide (α-PC) shares similar puckered structure with black phosphorus and has a high carrier mobility, showing great application potential in the future nano-electronic devices. Based on first-principles calculations, we...

Quantum spin Hall effect in two-dimensional hydrogenated SnPb alloy films

2018 ◽  
Vol 20 (14) ◽  
pp. 9610-9615
Author(s):  
Miaojuan Ren ◽  
Min Yuan ◽  
Xinlian Chen ◽  
Weixiao Ji ◽  
Ping Li ◽  
...  
Keyword(s):  
Hall Effect ◽  
First Principles ◽  
Quantum Spin ◽  
Spin Hall Effect ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Band Structures ◽  
Alloy Films ◽  
Quantum Spin Hall Effect ◽  
Quantum Spin Hall

Using first-principles calculations, we studied the geometric and band structures of 20 possible configurations of buckled hydrogenated SnPb alloy (SnxPb8−xH8) films.

scholarly journals Chemical stability of hydrogen boride nanosheets in water

2021 ◽  
Vol 2 (1) ◽  
Author(s):  
Kurt Irvin M. Rojas ◽  
Nguyen Thanh Cuong ◽  
Hiroaki Nishino ◽  
Ryota Ishibiki ◽  
Shin-ichi Ito ◽  
...  
Keyword(s):  
Chemical Stability ◽  
First Principles ◽  
Electronic Devices ◽  
Proton Exchange ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Boron Hydride ◽  
Two Dimensional Materials ◽  
Bond Network ◽  
Catalytic Applications

AbstractBoron-based two-dimensional materials are of interest for use in electronic devices and catalytic applications, for which it is important that they are chemically stable. Here, we explore the chemical stability of hydrogen boride nanosheets in water. Experiments reveal that mixing hydrogen boride and water produces negligible amounts of hydrogen, suggesting that hydrolysis does not occur and that hydrogen boride is stable in water, which is in contrast to most boron hydride materials. First-principles calculations reveal that the sheets interact weakly with water even in the presence of defects and that negatively charged boron prevents the onset of hydrolysis. We conclude that the charge state of boron and the covalent boron-boron bond network are responsible for the chemical and structural stability. On the other hand, we found that proton exchange with hydrogen boride nanosheets does occur in water, indicating that they become acidic in the presence of water.

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