Journal ArticleDOI
First-principles study of electronic, optical properties, workfunction and quantum capacitance of Janus Hf2COT MXene
TLDR
In this paper , the electronic and optical properties, work function and quantum capacitance of Janus Hf2COT (T = -Br, -Cl, -F, -OH, -P, -S, -Se) MXene are investigated using density functional theory.About:
This article is published in Vacuum.The article was published on 2023-09-01. It has received 0 citations till now. The article focuses on the topics: Capacitance & Janus.read more
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.
TL;DR: A new density functional of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed, based on Becke's power‐series ansatz from 1997, and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form C6 · R−6.
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Two-dimensional gas of massless Dirac fermions in graphene
Kostya S. Novoselov,A. K. Geim,Sergey V. Morozov,Da Jiang,Mikhail I. Katsnelson,Irina V. Grigorieva,S. V. Dubonos,A. A. Firsov +7 more
TL;DR: This study reports an experimental study of a condensed-matter system (graphene, a single atomic layer of carbon) in which electron transport is essentially governed by Dirac's (relativistic) equation and reveals a variety of unusual phenomena that are characteristic of two-dimensional Dirac fermions.
Journal ArticleDOI
Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials
Jonathan N. Coleman,Mustafa Lotya,Arlene O’Neill,Shane D. Bergin,Shane D. Bergin,Paul J. King,Umar Khan,Karen Young,Anne Gaucher,Sukanta De,Ronan J. Smith,Igor V. Shvets,Sunil K. Arora,George Stanton,Hye-Young Kim,Hye-Young Kim,Kangho Lee,Kangho Lee,Gyu Tae Kim,Georg S. Duesberg,Toby Hallam,John J. Boland,Jing Jing Wang,John F. Donegan,Jaime C. Grunlan,Gregory P. Moriarty,Aleksey Shmeliov,Rebecca J. Nicholls,J M Perkins,Eleanor M. Grieveson,Koenraad Theuwissen,David W. McComb,Peter D. Nellist,Valeria Nicolosi +33 more
TL;DR: It is shown that WS2 and MoS2 effectively reinforce polymers, whereas WS2/carbon nanotube hybrid films have high conductivity, leading to promising thermoelectric properties.