4.6 Article

Electronic and topological band evolution of VB-group transitionmetal monocarbides M2C (M=V, Nb, or Ta) bulk and monolayer

Related references

Note: Only part of the references are listed.
Article Physics, Multidisciplinary

Interplay between anisotropic spin texture and large gap topological insulating phases in functionalized MXenes

Aniceto B. Maghirang et al.

Summary: This study systematically investigates the properties of M2C (M = Mo or W) with different surface functionalizations in 1T and 2H structures using first-principles and hybrid functional calculations. The results show that M2CO2 can be used as size-controllable 2D topological insulators, which have promising potential applications.

CHINESE JOURNAL OF PHYSICS (2022)

Article Multidisciplinary Sciences

Prediction of topological Dirac semimetal in Ca-based Zintl layered compounds CaM2X2 (M = Zn or Cd; X = N, P, As, Sb, or Bi)

Liang-Ying Feng et al.

Summary: Through the study of Zintl compounds CaM2X2, it was discovered that CaM2Bi2 (M = Zn or Cd) is a new type of topological crystalline insulator with four-fold degenerate Dirac points. These findings provide a new field for the search of new topological materials.

SCIENTIFIC REPORTS (2022)

Article Physics, Applied

Quantum spin Hall insulating phase and van Hove singularities in Zintl single-quintuple-layer AM2X2 (A = Ca, Sr, or Ba; M = Zn or Cd; X = Sb or Bi) family

Marku Nyevel R. Perez et al.

Summary: Recent first-principles calculations explore the stability and topological properties of Zintl single-quintuple-layer compounds in the CaAl2Si2 structure. The study reveals insulating topological phases driven by band inversion and the possibility of coexisting insulating and superconducting topological phases. The synthesis of these compounds through atomic substitutions is also discussed.

APPLIED PHYSICS REVIEWS (2022)

Article Chemistry, Multidisciplinary

Robust Tunable Large-Gap Quantum Spin Hall States in Monolayer Cu2S on Insulating Substrates

Ali Sufyan et al.

Summary: Based on first-principles calculations and hybrid functional analysis, this study reveals that the monolayer copper sulfide (Cu2S) possesses an intrinsic quantum spin Hall (QSH) phase, Rashba spin splitting, and a large band gap of 220 meV suitable for room-temperature applications. Heterostructures of Cu2S films on various substrates demonstrate the preserved topological properties. This suggests that Cu2S could serve as a platform for inversion-asymmetric QSH insulators with potential applications in low-dissipation electronic devices.

ACS OMEGA (2022)

Article Physics, Multidisciplinary

Theoretical prediction of topological insulators in two-dimensional ternary transition metal chalcogenides (MM'X4, M = Ta, Nb, or V; M'= Ir, Rh, or Co; X = Se or Te)

Ali Sufyan et al.

Summary: Using first-principles calculations, non-trivial band topologies were predicted in a series of monolayer ternary transition metal chalcogenides, with some identified as topological insulators and others as magnetic thin films. Further investigations revealed a strain-induced phase transition in VCoTe4. This comprehensive study contributes new members to the current catalog of 2D topological insulators and 2D magnetic materials.

CHINESE JOURNAL OF PHYSICS (2021)

Article Chemistry, Physical

Evolution of the Electronic Properties of ZrX2 (X = S, Se, or Te) Thin Films under Varying Thickness

Rovi Angelo B. Villaos et al.

Summary: This study investigates the effects of thin-film thickness on transition metal dichalcogenides, revealing the tunability of electronic properties of ZrX2 thin films due to thickness dependence and strain. The research demonstrates that ZrX2 adopts the 1T phase as the most stable structure, with varying band gaps and the potential for superconductivity in certain thin films.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Engineering, Electrical & Electronic

V2C-Based Memristor for Applications of Low Power Electronic Synapse

Nan He et al.

Summary: Transition metal carbide/nitride (MXenes) have been widely studied for their unique structure and excellent electrochemical performance. In this work, V2C MXene was synthesized and used to fabricate memristors with advantages such as low Set and Reset voltages and small device variations. The study also demonstrated the potential for achieving synaptic plasticity with V2C in low power electronic synapses.

IEEE ELECTRON DEVICE LETTERS (2021)

Article Physics, Applied

Prediction of massless Dirac fermions in a carbon nitride covalent network

Jiangming Cao et al.

Summary: The study demonstrates that the PQ-GDY monolayer is a Dirac semimetal with topologically nontrivial properties, with linear band dispersions mainly composed of p(z)-orbitals of C and N atoms. Through parity analysis, the band inversion mechanism in PQ-GDY is found to be similar to the strain-induced Dirac cone in GDY, and a bandgap is only opened after introducing a large spin-orbit coupling.

APPLIED PHYSICS LETTERS (2021)

Article Physics, Applied

Tuning topological phases and electronic properties of monolayer ternary transition metal chalcogenides (ABX4, A/B = Zr, Hf, or Ti; X = S, Se, or Te)

Gennevieve Macam et al.

Summary: Based on first-principles calculations, a family of two-dimensional topological materials has been predicted in nine ternary transition metal chalcogenides, three of which identified as nontrivial, showing potential for innovative materials research.

APPLIED PHYSICS LETTERS (2021)

Article Chemistry, Physical

Computational screening study of double transition metal carbonitrides M′2MCNO2-MXene as catalysts for hydrogen evolution reaction

Zhoulan Zeng et al.

Summary: This study investigated the HER activity of 64 O-terminated double transition metal carbonitrides and found 11 candidates with superior performance compared to Pt. Among them, Ti2NbCNO2, Mo2TiCNO2, and Ti2VCNO2 were identified as more stable options with potential to be perfect HER catalysts. This work provides a pathway for designing excellent HER catalyst candidates based on M ' M-2 '' CNO2-MXenes.

NPJ COMPUTATIONAL MATERIALS (2021)

Review Nanoscience & Nanotechnology

Prospects challenges and stability of 2D MXenes for clean energy conversion and storage applications

Anha Bhat et al.

Summary: Two-dimensional material MXene has shown great potential for applications in energy and storage fields due to its remarkable physiochemical properties. However, there are still challenges and limitations in achieving functional MXene with controlled structures and properties for renewable clean energy conversion and storage applications, which require further research and breakthroughs.

NPJ 2D MATERIALS AND APPLICATIONS (2021)

Article Engineering, Electrical & Electronic

Band Engineering and Van Hove Singularity on HfX2 Thin Films (X = S, Se, or Te)

Harvey N. Cruzado et al.

Summary: Through first-principles calculations, we investigated the structural stability and electronic properties of bulk and thin-film structures of hafnium dichalcogenides. Our results show that HfTe2 is semimetallic, while HfS2 and HfSe2 are insulating, with decreasing band gaps in thin films with increasing thickness for HfS2 and HfSe2, and maintained semimetallic properties for HfTe2 with increasing layers.

ACS APPLIED ELECTRONIC MATERIALS (2021)

Article Physics, Condensed Matter

Wannier90 as a community code: new features and applications

Giovanni Pizzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2020)

Article Physics, Multidisciplinary

Dimensionality-Mediated Semimetal-Semiconductor Transition in Ultrathin PtTe2 Films

Meng-Kai Lin et al.

PHYSICAL REVIEW LETTERS (2020)

Article Materials Science, Multidisciplinary

A hydrofluoric acid-free synthesis of 2D vanadium carbide (V2C) MXene for supercapacitor electrodes

Yunfeng Guan et al.

2D MATERIALS (2020)

Article Physics, Condensed Matter

The effect of strain on the Li-storage performance of V2C and Nb2C: From first -principles study

Hewen Wang et al.

SOLID STATE COMMUNICATIONS (2020)

Article Physics, Multidisciplinary

Magnetic and topological properties in hydrogenated transition metal dichalcogenide monolayers

Liang-Ying Feng et al.

CHINESE JOURNAL OF PHYSICS (2020)

Article Physics, Multidisciplinary

Quantum anomalous Hall insulator phases in Fe-doped GaBi honeycomb

Zhi-Quan Huang et al.

CHINESE JOURNAL OF PHYSICS (2020)

Article Engineering, Electrical & Electronic

Tunable Electronic Properties and Large Rashba Splittings Found in Few-Layer Bi2Se3/PtSe2 Van der Waals Heterostructures

Shahid Sattar et al.

ACS APPLIED ELECTRONIC MATERIALS (2020)

Article Physics, Applied

A perspective on MXenes: Their synthesis, properties, and recent applications

Konstantina A. Papadopoulou et al.

JOURNAL OF APPLIED PHYSICS (2020)

Review Chemistry, Physical

Recent advances in emerging Janus two-dimensional materials: from fundamental physics to device applications

Lei Zhang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Article Materials Science, Multidisciplinary

Large-gap topological insulators in functionalized ordered double transition metal carbide MXenes

Zhi-Quan Huang et al.

PHYSICAL REVIEW B (2020)

Article Materials Science, Multidisciplinary

Topological properties of Mo2C and W2C superconductors

Ning-Ning Zhao et al.

PHYSICAL REVIEW B (2020)

Article Physics, Applied

Edge states in the honeycomb reconstruction of two-dimensional silicon nanosheets

Andrew J. Mannix et al.

APPLIED PHYSICS LETTERS (2019)

Editorial Material Chemistry, Multidisciplinary

The Rise of MXenes

Yury Gogotsi et al.

ACS NANO (2019)

Article Chemistry, Inorganic & Nuclear

Anisotropies in elastic properties and thermal conductivities of trigonal TM2C (TM = V, Nb, Ta) carbides

Longke Bao et al.

SOLID STATE SCIENCES (2019)

Article Nanoscience & Nanotechnology

Thickness dependent electronic properties of Pt dichalcogenides

Rovi Angelo B. Villaos et al.

NPJ 2D MATERIALS AND APPLICATIONS (2019)

Article Nanoscience & Nanotechnology

Predicting two-dimensional topological phases in Janus materials by substitutional doping in transition metal dichalcogenide monolayers

Aniceto B. Maghirang et al.

NPJ 2D MATERIALS AND APPLICATIONS (2019)

Article Computer Science, Interdisciplinary Applications

WannierTools: An open-source software package for novel topological materials

QuanSheng Wu et al.

COMPUTER PHYSICS COMMUNICATIONS (2018)

Article Multidisciplinary Sciences

Large quantum-spin-Hall gap in single-layer 1T′ WSe2

P. Chen et al.

NATURE COMMUNICATIONS (2018)

Article Physics, Applied

Prediction of two-dimensional organic topological insulator in metal-DCB lattices

Chia-Hsiu Hsu et al.

APPLIED PHYSICS LETTERS (2018)

Article Materials Science, Multidisciplinary

Growth of a predicted two-dimensional topological insulator based on InBi-Si(111)-√7 x √7

Chia-Hsiu Hsu et al.

PHYSICAL REVIEW B (2018)

Article Materials Science, Multidisciplinary

Electronic and vibrational properties of V2C-based MXenes: From experiments to first-principles modeling

Aurelie Champagne et al.

PHYSICAL REVIEW B (2018)

Article Chemistry, Physical

Two-Dimensional Topological Insulators: Progress and Prospects

Liangzhi Kou et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Article Physics, Multidisciplinary

Quantum spin Hall state in monolayer 1T′-WTe2

Shujie Tang et al.

NATURE PHYSICS (2017)

Article Chemistry, Multidisciplinary

Structural, mechanical and electronic properties of Nb2C: first-principles calculations

Xiaojing Sha et al.

RSC ADVANCES (2017)

Review Nanoscience & Nanotechnology

2D metal carbides and nitrides (MXenes) for energy storage

Babak Anasori et al.

NATURE REVIEWS MATERIALS (2017)

Article Materials Science, Multidisciplinary

Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials

Dominik Gresch et al.

PHYSICAL REVIEW B (2017)

Article Nanoscience & Nanotechnology

Structural Transformation of MXene (V2C, Cr2C, and Ta2C) with O Groups during Lithiation: A First-Principles Investigation

Dandan Sun et al.

ACS APPLIED MATERIALS & INTERFACES (2016)

Article Chemistry, Multidisciplinary

Monolayer MXenes: promising half-metals and spin gapless semiconductors

Guoying Gao et al.

NANOSCALE (2016)

Article Chemistry, Physical

Site-projected electronic structure of two-dimensional Ti3C2 MXene: the role of the surface functionalization groups

Damien Magne et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Physics, Multidisciplinary

Colloquium: Topological band theory

A. Bansil et al.

REVIEWS OF MODERN PHYSICS (2016)

Article Materials Science, Multidisciplinary

Prediction of two-dimensional topological insulator by forming a surface alloy on Au/Si(111) substrate

Feng-Chuan Chuang et al.

PHYSICAL REVIEW B (2016)

Article Chemistry, Physical

Direct Measurement of Surface Termination Groups and Their Connectivity in the 2D MXene V2CTx Using NMR Spectroscopy

Kristopher J. Harris et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Article Materials Science, Multidisciplinary

Synthesis and thermal stability of two-dimensional carbide MXene Ti3C2

Zhengyang Li et al.

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2015)

Article Chemistry, Multidisciplinary

Robust Large Gap Two-Dimensional Topological Insulators in Hydrogenated III-V Buckled Honeycombs

Christian P. Crisostomo et al.

NANO LETTERS (2015)

Article Physics, Multidisciplinary

The nontrivial electronic structure of Bi/Sb honeycombs on SiC(0001)

Chia-Hsiu Hsu et al.

NEW JOURNAL OF PHYSICS (2015)

Article Materials Science, Multidisciplinary

Large-gap two-dimensional topological insulator in oxygen functionalized MXene

Hongming Weng et al.

PHYSICAL REVIEW B (2015)

Article Materials Science, Multidisciplinary

Synthesis and thermal stability of two-dimensional carbide MXene Ti3C2

Zhengyang Li et al.

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2015)

Article Chemistry, Multidisciplinary

25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials

Michael Naguib et al.

ADVANCED MATERIALS (2014)

Article Chemistry, Multidisciplinary

Role of Surface Structure on Li-Ion Energy Storage Capacity of Two-Dimensional Transition-Metal Carbides

Yu Xie et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Chemistry, Multidisciplinary

Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides

Mohammad Khazaei et al.

ADVANCED FUNCTIONAL MATERIALS (2013)

Article Physics, Applied

Tunable topological electronic structures in Sb(111) bilayers: A first-principles study

Feng-Chuan Chuang et al.

APPLIED PHYSICS LETTERS (2013)

Article Chemistry, Multidisciplinary

New Two-Dimensional Niobium and Vanadium Carbides as Promising Materials for Li-Ion Batteries

Michael Naguib et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Article Chemistry, Physical

First-principles study of Bi and Sb intercalated graphene on SiC(0001) substrate

Chia-Hsiu Hsu et al.

SURFACE SCIENCE (2013)

Article Chemistry, Multidisciplinary

Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2

Michael Naguib et al.

ADVANCED MATERIALS (2011)

Article Materials Science, Multidisciplinary

Computing topological invariants without inversion symmetry

Alexey A. Soluyanov et al.

PHYSICAL REVIEW B (2011)

Article Physics, Multidisciplinary

Topological insulators and superconductors

Xiao-Liang Qi et al.

REVIEWS OF MODERN PHYSICS (2011)

Article Physics, Condensed Matter

Chemical accuracy for the van der Waals density functional

Jiri Klimes et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

Article Physics, Multidisciplinary

Colloquium: Topological insulators

M. Z. Hasan et al.

REVIEWS OF MODERN PHYSICS (2010)

Article Multidisciplinary Sciences

Quantum spin hall insulator state in HgTe quantum wells

Markus Koenig et al.

SCIENCE (2007)

Article Materials Science, Multidisciplinary

Topological insulators with inversion symmetry

Liang Fu et al.

PHYSICAL REVIEW B (2007)

Article Chemistry, Physical

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Synthesis and mechanical properties of Nb2AlC and (Ti,Nb)2AlC

I Salama et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2002)