Multiferroic vanadium phosphide monolayer with ferromagnetic half-metallicity and topological Dirac states

2021 ◽  
Author(s):  
Xiaoyu Xuan ◽  
Menghao Wu ◽  
Zhuhua Zhang ◽  
Wanlin Guo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Two Dimensional ◽  
Half Metallicity ◽  
Device Applications

Ferroelasticity, ferromagnetism, half-metallicity, and topological Dirac states are compelling properties highly sought in two-dimensional (2D) materials for advanced device applications. Here, we report first-principles prediction of a dynamically and thermally...

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...

Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

2021 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Alexander V. Shapeev ◽  
Timon Rabczuk
Keyword(s):  
First Principles ◽  
Thermal Transport ◽  
2D Materials ◽  
Layered Materials ◽  
Photocatalytic Properties ◽  
Two Dimensional ◽  
First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

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.

Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

2018 ◽  
Vol 20 (43) ◽  
pp. 27611-27620 ◽  
Author(s):  
Armin Taheri ◽  
Carlos Da Silva ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain ◽  
Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

Computational search for two-dimensional intrinsic half-metals in transition-metal dinitrides

2017 ◽  
Vol 5 (3) ◽  
pp. 727-732 ◽  
Author(s):  
Junyan Liu ◽  
Zhifeng Liu ◽  
Tielei Song ◽  
Xin Cui
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Two Dimensional ◽  
Half Metallicity ◽  
2D Material ◽  
Half Metals ◽  
Computational Search

A promising 2D material (1T-TaN2 monolayer) with intrinsic half-metallicity and ferromagnetism has been characterized by a first-principles computational search.

scholarly journals Bandgap prediction of two-dimensional materials using machine learning

PLoS ONE ◽  
2021 ◽  
Vol 16 (8) ◽  
pp. e0255637
Author(s):  
Yu Zhang ◽  
Wenjing Xu ◽  
Guangjie Liu ◽  
Zhiyong Zhang ◽  
Jinlong Zhu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Semiconductor Device ◽  
2D Materials ◽  
Support Vector ◽  
Material Structure ◽  
Two Dimensional ◽  
Promising Alternative ◽  
Two Dimensional Materials ◽  
Device Applications ◽  
Boosted Decision Trees

The bandgap of two-dimensional (2D) materials plays an important role in their applications to various devices. For instance, the gapless nature of graphene limits the use of this material to semiconductor device applications, whereas the indirect bandgap of molybdenum disulfide is suitable for electrical and photo-device applications. Therefore, predicting the bandgap rapidly and accurately for a given 2D material structure has great scientific significance in the manufacturing of semiconductor devices. Compared to the extremely high computation cost of conventional first-principles calculations, machine learning (ML) based on statistics may be a promising alternative to predicting bandgaps. Although ML algorithms have been used to predict the properties of materials, they have rarely been used to predict the properties of 2D materials. In this study, we apply four ML algorithms to predict the bandgaps of 2D materials based on the computational 2D materials database (C2DB). Gradient boosted decision trees and random forests are more effective in predicting bandgaps of 2D materials with an R2 >90% and root-mean-square error (RMSE) of ~0.24 eV and 0.27 eV, respectively. By contrast, support vector regression and multi-layer perceptron show that R2 is >70% with RMSE of ~0.41 eV and 0.43 eV, respectively. Finally, when the bandgap calculated without spin-orbit coupling (SOC) is used as a feature, the RMSEs of the four ML models decrease greatly to 0.09 eV, 0.10 eV, 0.17 eV, and 0.12 eV, respectively. The R2 of all the models is >94%. These results show that the properties of 2D materials can be rapidly obtained by ML prediction with high precision.

scholarly journals Plasmonic 2D Materials: Overview, Advancements, Future Prospects and Functional Applications

2021 ◽  
Author(s):  
Muhammad Aamir Iqbal ◽  
Maria Malik ◽  
Wajeehah Shahid ◽  
Waqas Ahmad ◽  
Kossi A. A. Min-Dianey ◽  
...  
Keyword(s):  
Surface Plasmons ◽  
Light Emission ◽  
Hexagonal Boron Nitride ◽  
2D Materials ◽  
Optoelectronic Device ◽  
Two Dimensional ◽  
Graphene Oxides ◽  
Plasmonic Materials ◽  
Energy Applications ◽  
Device Applications

Plasmonics is a technologically advanced term in condensed matter physics that describes surface plasmon resonance where surface plasmons are collective electron oscillations confined at the dielectric-metal interface and these collective excitations exhibit profound plasmonic properties in conjunction with light interaction. Surface plasmons are based on nanomaterials and their structures; therefore, semiconductors, metals, and two-dimensional (2D) nanomaterials exhibit distinct plasmonic effects due to unique confinements. Recent technical breakthroughs in characterization and material manufacturing of two-dimensional ultra-thin materials have piqued the interest of the materials industry because of their extraordinary plasmonic enhanced characteristics. The 2D plasmonic materials have great potential for photonic and optoelectronic device applications owing to their ultra-thin and strong light-emission characteristics, such as; photovoltaics, transparent electrodes, and photodetectors. Also, the light-driven reactions of 2D plasmonic materials are environmentally benign and climate-friendly for future energy generations which makes them extremely appealing for energy applications. This chapter is aimed to cover recent advances in plasmonic 2D materials (graphene, graphene oxides, hexagonal boron nitride, pnictogens, MXenes, metal oxides, and non-metals) as well as their potential for applied applications, and is divided into several sections to elaborate recent theoretical and experimental developments along with potential in photonics and energy storage industries.

High mobility and enhanced photoelectric performance in two-dimensional ternary compounds NaCuX (X=S, Se, and Te)

2020 ◽  
Author(s):  
Heming Li ◽  
Xinxin Jiang ◽  
Xuhui Xu ◽  
Ge Xu ◽  
Dongmei Li ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
2D Materials ◽  
High Mobility ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Ternary Compounds ◽  
Photoelectric Performance ◽  
Thin Structure

Two-dimensional (2D) materials have attracted great interests in the field of optoelectronics in recent years due to their atomically thin structure and various electronic properties. Based on the first-principles calculations...

Interaction of Pyrene Ligands with Neat and Defective Two Dimensional ZnO: A First Principles Study

MRS Advances ◽  
2017 ◽  
Vol 2 (49) ◽  
pp. 2799-2805
Author(s):  
Velappa Jayaraman Surya ◽  
Yuvaraj Sivalingam ◽  
Velappa Jayaraman Sowmya ◽  
Palani Elumalai ◽  
Gabriele Magna ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Band Gap ◽  
Research Group ◽  
First Principles ◽  
2D Materials ◽  
Zno Nanorods ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Comb Structure ◽  
Finite Band

ABSTRACTMany heterogeneous and flat two dimensional (2D) materials with finite band gap have been researched for its suitability in exotic applications. For instance, zinc oxide (ZnO) with honey comb structure has optimum band gap that makes it eligible for opto-electronic applications. Recently, our research group have found that pyrene based tetratopic ligands (PTL) are suitable for functionalizing ZnO nanorods. In this study, neat and defective 2D ZnO layer is functionalized with different pyrene based ligands with various functional groups. First principles calculations are done and the degree of affinity of pyrene ligands towards neat and defective ZnO sheets is compared.

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