Two-dimensional transition-metal halide CoBr3 with spin-polarized Dirac cone

2019 ◽  
Vol 21 (32) ◽  
pp. 17740-17745 ◽  
Author(s):  
Wei-xi Zhang ◽  
Yong Li ◽  
Hui Jin ◽  
Yan-chao She
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Metal Halide ◽  
Two Dimensional ◽  
Dirac Cone ◽  
Spin Polarized ◽  
Metal Materials

Recently, the discovery of two-dimensional transition-metal materials with non-trivial magnetic and electronic properties has spurred huge interest in investigating their applications in nanotechnology.

Electronic properties of quasi two-dimensional transition metals chalcogenides with low-dimensional magnetism

Doklady BGUIR ◽  
2020 ◽  
Vol 18 (7) ◽  
pp. 87-95
Author(s):  
M. S. Baranava ◽  
P. A. Praskurava
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Exchange Interaction ◽  
Electronic Properties ◽  
Metal Atom ◽  
Transition Metal Atom ◽  
Two Dimensional ◽  
Transition Metal Atoms ◽  
Ground Magnetic ◽  
Low Dimensional

The search for fundamental physical laws which lead to stable high-temperature ferromagnetism is an urgent task. In addition to the already synthesized two-dimensional materials, there remains a wide list of possible structures, the stability of which is predicted theoretically. The article suggests the results of studying the electronic properties of MAX3 (M = Cr, Fe, A = Ge, Si, X = S, Se, Te) transition metals based compounds with nanostructured magnetism. The research was carried out using quantum mechanical simulation in specialized VASP software and calculations within the Heisenberg model. The ground magnetic states of twodimensional MAX3 and the corresponding energy band structures are determined. We found that among the systems under study, CrGeTe3 is a semiconductor nanosized ferromagnet. In addition, one is a semiconductor with a bandgap of 0.35 eV. Other materials are antiferromagnetic. The magnetic moment in MAX3 is localized on the transition metal atoms: in particular, the main one on the d-orbital of the transition metal atom (and only a small part on the p-orbital of the chalcogen). For CrGeTe3, the exchange interaction integral is calculated. The mechanisms of the formation of magnetic order was established. According to the obtained exchange interaction integrals, a strong ferromagnetic order is formed in the semiconductor plane. The distribution of the projection density of electronic states indicates hybridization between the d-orbital of the transition metal atom and the p-orbital of the chalcogen. The study revealed that the exchange interaction by the mechanism of superexchange is more probabilistic.

scholarly journals Prediction of the structural and electronic properties of MoxTi1−xS2 monolayers via first principle simulations

2020 ◽  
Vol 10 ◽  
pp. 184798042095509
Author(s):  
Ankit Kumar Verma ◽  
Federico Raffone ◽  
Giancarlo Cicero
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Transition Metal Dichalcogenides ◽  
Stable Phase ◽  
Two Dimensional ◽  
Electron Hole ◽  
Effective Electron ◽  
Wide Range ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

Two-dimensional transition metal dichalcogenides have gained great attention because of their peculiar physical properties that make them interesting for a wide range of applications. Lately, alloying between different transition metal dichalcogenides has been proposed as an approach to control two-dimensional phase stability and to obtain compounds with tailored characteristics. In this theoretical study, we predict the phase diagram and the electronic properties of Mo xTi1− xS2 at varying stoichiometry and show how the material is metallic, when titanium is the predominant species, while it behaves as a p-doped semiconductor, when approaching pure MoS2 composition. Correspondingly, the thermodynamically most stable phase switches from the tetragonal to the hexagonal one. Further, we present an example which shows how the proposed alloys can be used to obtain new vertical two-dimensional heterostructures achieving effective electron/hole separation.

scholarly journals Electronic properties and applications of MXenes: a theoretical review

2017 ◽  
Vol 5 (10) ◽  
pp. 2488-2503 ◽  
Author(s):  
Mohammad Khazaei ◽  
Ahmad Ranjbar ◽  
Masao Arai ◽  
Taizo Sasaki ◽  
Seiji Yunoki
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Materials Science ◽  
Science And Technology ◽  
Max Phase ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Chemical Exfoliation

The recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, the so-called MXenes, has brought a new opportunity to materials science and technology.

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

Investigation of magnetic and electronic properties of transition metal doped Sc2CT2(T = O, OH or F) using a first principles study

2016 ◽  
Vol 18 (18) ◽  
pp. 12914-12919 ◽  
Author(s):  
Jianhui Yang ◽  
Xuepiao Luo ◽  
Shaozheng Zhang ◽  
Liang Chen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
Spin Electronics ◽  
First Principles Study ◽  
Two Dimensional Materials ◽  
Metal Doped ◽  
Mn Doped

Cr- and Mn-doped Sc2CT2(T = OH, O, or F) systems are magnetic, which are promising two-dimensional materials in spin electronics applications.

Unveiling the layer-dependent electronic properties in transition-metal dichalcogenides heterostructures assisted by machine learning

Nanoscale ◽  
2022 ◽  
Author(s):  
Tao Wang ◽  
Xiaoxing Tan ◽  
Yadong Wei ◽  
Hao Jin
Keyword(s):  
Machine Learning ◽  
Transition Metal ◽  
Electronic Properties ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Layer Number ◽  
Metal Dichalcogenides ◽  
Computational Resources

The electronic properties of layered two-dimensional (2D) transition-metal dichalcogenides (TMDs) van der Waals (vdW) heterostructures are strongly dependent on their layer number (N). However, it requires extremely large computational resources...

First Principles Calculations of the Relative Stability, Structure and Electronic Properties of Two Dimensional Metal Carbides and Nitrides

2014 ◽  
Vol 602-603 ◽  
pp. 527-531 ◽  
Author(s):  
Dan Dan Sun ◽  
Qian Ku Hu ◽  
Jin Feng Chen ◽  
Ai Guo Zhou
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Relative Stability ◽  
Metal Ion ◽  
Density Functional ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Max Phases ◽  
Transition Metal Carbides ◽  
Stability Structure

Recently, a number of graphene-like early transition metal carbides and nitrides named as MXenes were fabricated by exfoliating MAX phases in hydrofluoric acid at room temperature. From experiments results and theory calculations, MXenes are promising anode materials in batteries as well as in metal-ion capacitors. To the best of our knowledge, experimental or calculated evidence has been supported the existence of more than 70 MAX phases members. Therefore, many counterparts MXene may be exist. Herein, employing density functional theory (DFT) computations, we have systematically examined the relative stability, structure and electronic properties of a series of two-dimensional metal carbides and nitrides including M2C (M=Sc, Ti, V, Cr, Zr, Nb, Hf, Mo and Ta), M2N (M=Ti, V, Cr, Zr, Hf), M3C2(M=Ti, V, Nb, Ta), Ti3N2, M4C3(M=Ti, V, Nb, Ta) and Ti4N3. The results demonstrate that all MXenes are metallic and have the similarly electronic structure with bulk transition metal carbides and nitrides, indicating that MXene may have superior catalysis and adsorption instead of expensive pure transition metal.

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