Ultra high stiffness and thermal conductivity of graphene like C3N
TLDR
In this paper, the authors explored the mechanical response and thermal transport along pristine, free-standing and single-layer carbon nitride 2D material and conducted extensive first-principles density functional theory (DFT) calculations as well as molecular dynamics simulations.About:
This article is published in Carbon.The article was published on 2017-07-01 and is currently open access. It has received 240 citations till now. The article focuses on the topics: Elastic modulus & Thermal conductivity.read more
Citations
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Fast parallel algorithms for short-range molecular dynamics
TL;DR: Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems.
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Recent progress on graphene-analogous 2D nanomaterials: Properties, modeling and applications
TL;DR: A comprehensive review of recent progress on the properties, modeling investigations and applications of graphene-analogous 2D nanomaterials is provided in this paper, where the main modeling techniques of ab initio calculation and molecular dynamics simulation for the theoretical study of GANOMs are introduced, followed by the detailed discussion on the critical findings for each material.
Journal Article
Black Phosphorus Field-effect Transistors
Likai Li,Yijun Yu,Guo Jun Ye,Q. Q. Ge,Xuedong Ou,Hua Wu,Donglai Feng,Xianhui Chen,Yuanbo Zhang +8 more
TL;DR: In this paper, a few-layer black phosphorus crystals with thickness down to a few nanometres are used to construct field effect transistors for nanoelectronic devices. But the performance of these materials is limited.
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Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors
Bohayra Mortazavi,Bohayra Mortazavi,Masoud Shahrokhi,Mostafa Raeisi,Xiaoying Zhuang,Luiz Felipe C. Pereira,Timon Rabczuk +6 more
TL;DR: In this paper, the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like boron-carbide (BC3) and polyaniline carbon-nitride (C3N) monolayers were investigated.
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Charge-modulated CO2 capture of C3N nanosheet: Insights from DFT calculations
TL;DR: In this article, the authors investigated the CO2 adsorption on C3N nanosheet with different charge states by means of density functional theory calculations and found that injecting extra negative electrons instead of positive electrons can extremely improve CO2 adaption capacity of C 3N nanomaterial.
References
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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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From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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Electric Field Effect in Atomically Thin Carbon Films
Kostya S. Novoselov,Andre K. Geim,Sergey V. Morozov,Da Jiang,Y. Zhang,S. V. Dubonos,Irina V. Grigorieva,A. A. Firsov +7 more
TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.