Theoretical investigation of capacitances in functionalized MXene supercapacitors Mn+1CnO2,M=Ti,V,Nb,Mo

2021 ◽  
Author(s):  
Mandira Das ◽  
Subhradip Ghosh
Keyword(s):  
First Principles ◽  
Electrode Materials ◽  
Systematic Investigation ◽  
Atomic Scale ◽  
Electrochemical Performances ◽  
Two Dimensional ◽  
Complete Understanding ◽  
Potential Electrode ◽  
Two Dimensional Materials ◽  
Electronic Structure Methods

Abstract MXene, the class of two-dimensional materials, has been found to be useful as potential electrode materials for electrochemical capacitors. Although experimental investigation on the electrochemical performances of a few MXenes have been carried out with exciting results, a complete understanding of their atomic scale behaviour is yet to be done. Using first-principles electronic structure methods, we perform a systematic investigation of the capacitances in pristine and functionalised MXenes Mn+1CnO2 where M = T i, V, Nb and Mo. We provide results on each of the three sources of the capacitance and analyse them in detail for a complete understanding of their behaviour. The inter-pretation of the experimental results, wherever available, in the light of our computations,provides useful insights.

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 Band-gap tuning and optical response of two-dimensionalSixC1−x: A first-principles real-space study of disordered two-dimensional materials

2017 ◽  
Vol 96 (5) ◽  
Author(s):  
Banasree Sadhukhan ◽  
Prashant Singh ◽  
Arabinda Nayak ◽  
Sujoy Datta ◽  
Duane D. Johnson ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Optical Response ◽  
Real Space ◽  
Two Dimensional ◽  
Two Dimensional Materials ◽  
Band Gap Tuning

scholarly journals Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities

RSC Advances ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 8016-8026 ◽  
Author(s):  
Fazel Shojaei ◽  
Maryam Azizi ◽  
Zabiollah Mahdavifar ◽  
Busheng Wang ◽  
Gilles Frapper
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Two Dimensional ◽  
Copper Halide ◽  
New Class ◽  
Two Dimensional Materials ◽  
Bonding Properties ◽  
High Carrier ◽  
Indirect Band Gap ◽  
Very High

The physical and bonding properties of a new class of two-dimensional materials – CuXSe2 (X = Cl, Br) – are investigated using first-principles methods. 2D CuXSe2 are indirect band gap and possess extremely anisotropic and very high carrier mobilities.

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.

First-principles study of a vertical spin switch in atomic scale two-dimensional platform

2019 ◽  
Vol 484 ◽  
pp. 462-471 ◽  
Author(s):  
Mihir Ranjan Sahoo ◽  
Anoop Kumar Kushwaha ◽  
Ranjit Pati ◽  
P.M. Ajayan ◽  
Saroj Kumar Nayak
Keyword(s):  
First Principles ◽  
Atomic Scale ◽  
Two Dimensional ◽  
First Principles Study ◽  
Spin Switch

Two-dimensional ferroelasticity and negative Poisson’s ratios in monolayer YbX (X=S, Se, Te)

2021 ◽  
Author(s):  
Qingwen Lan ◽  
Changpeng Chen
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Two Dimensional Materials ◽  
Poisson's Ratios ◽  
Poisson’S Ratios

Two-dimensional ferroelastic materials and two-dimensional materials with negative Poisson’s ratios have attracted great interest. Here, using first-principles calculations, we reveal the materials—monolayer YbX (X=S, Se, Te) that harbors both ferroelasticity...

scholarly journals Two-dimensional penta-Sn3H2 monolayer for nanoelectronics and photocatalytic water splitting: a first-principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (21) ◽  
pp. 11799-11806 ◽  
Author(s):  
Peng Zhang ◽  
Xibin Yang ◽  
Wei Wu ◽  
Lifen Tian ◽  
Daxi Xiong ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Two Dimensional ◽  
Photocatalytic Water Splitting ◽  
First Principles Study ◽  
Two Dimensional Materials ◽  
Potential Applications

Exploring two-dimensional materials with novel properties is becoming particularly important due to their potential applications in future electronics and optoelectronics.

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