A self-consistent first-principle based approach to model carrier mobility in organic materials

Intrinsic carrier mobility of germanene is larger than graphene's: first-principle calculations

RSC Advances ◽

10.1039/c4ra01802h ◽

2014 ◽

Vol 4 (41) ◽

pp. 21216-21220 ◽

Cited By ~ 83

Author(s):

Xue-Sheng Ye ◽

Zhi-Gang Shao ◽

Hongbo Zhao ◽

Lei Yang ◽

Cang-Long Wang

Keyword(s):

Carrier Mobility ◽

Group Iv ◽

First Principle ◽

Two Dimensional ◽

First Principle Calculations

Shown here is the intrinsic carrier mobility (ICM) of germanene, a group-IV graphene-like two-dimensional buckled nanosheet.

First-principle prediction of the electronic property and carrier mobility in boron arsenide nanotubes and nanoribbons

Journal of Applied Physics ◽

10.1063/1.5110868 ◽

2019 ◽

Vol 126 (12) ◽

pp. 124303

Author(s):

Yulan Dong ◽

Bowen Zeng ◽

Xiaojiao Zhang ◽

Mingjun Li ◽

Jun He ◽

...

Keyword(s):

Electronic Property ◽

Carrier Mobility ◽

First Principle ◽

Boron Arsenide

Carbon-phosphide monolayer with high carrier mobility and perceptible I–V response for superior gas sensing

New Journal of Chemistry ◽

10.1039/c9nj06447h ◽

2020 ◽

Vol 44 (9) ◽

pp. 3777-3785 ◽

Cited By ~ 6

Author(s):

Deobrat Singh ◽

Vivekanand Shukla ◽

Pritam Kumar Panda ◽

Yogendra Kumar Mishra ◽

Horst-Günter Rubahn ◽

...

Keyword(s):

Carrier Mobility ◽

Adsorption Mechanism ◽

Gas Sensing ◽

Theoretical Calculations ◽

First Principle ◽

Dirac Cone ◽

Cone Response ◽

High Carrier Mobility ◽

High Carrier ◽

Gas Molecules

We introduce the first-principle theoretical calculations to understand the adsorption mechanism of different gas molecules on monolayered carbon phosphide with semi-metallic electrical conductivity and graphene-like Dirac cone response.

Bulk Properties of α-PbO From First-principle Self-consistent Calculations

10.1063/1.3663466 ◽

2011 ◽

Cited By ~ 1

Author(s):

O. Rubel ◽

A. Potvin ◽

Ilias Kotsireas ◽

Roderick Melnik ◽

Brian West

Keyword(s):

First Principle ◽

Bulk Properties ◽

Self Consistent

The optical properties and carrier mobility in monolayer MH$_3$(M = Co, Rh and Ir)

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01834e ◽

2021 ◽

Author(s):

Yang Yang ◽

Jimin Shang ◽

Zijiong Li ◽

Hong Yan Lu ◽

Yandong Ma

Keyword(s):

Optical Properties ◽

Transition Metal ◽

Electronic Structures ◽

Carrier Mobility ◽

Phonon Dispersion ◽

Metal Hydrides ◽

First Principle ◽

Two Dimensional ◽

First Principle Calculations ◽

Transition Metal Hydrides

A new serial of two-dimensional transition metal hydrides MH$_3$ (M = Co, Rh, Ir) is investigated by first principle calculations. Electronic structures, phonon dispersion, optical absorptions, and carrier mobilities are...

The infancy of supernova remnants: evolving a supernova into its remnant in 3D

Proceedings of the International Astronomical Union ◽

10.1017/s1743921317004744 ◽

2017 ◽

Vol 12 (S331) ◽

pp. 141-147 ◽

Cited By ~ 1

Author(s):

Michael Gabler ◽

Hans-Thomas Janka ◽

Annop Wongwathanarat

Keyword(s):

Supernova Remnants ◽

Supernova Explosion ◽

Observational Constraints ◽

Late Time ◽

First Principle ◽

Self Consistent ◽

Supernova Explosions ◽

Explosion Mechanism ◽

Cas A

AbstractRecently, first neutrino-driven supernova explosions have been obtained in 3D, self-consistent, first-principle simulations, these models are still not always exploding robustly and, in general, the explosions are not sufficiently energetic. To constrain the explosion mechanism, and the related uncertainties, it is thus very helpful to consider observational constraints: pulsar kicks, progenitor association and supernova remnants (SNR). Recent observations of asymmetries in the supernova ejecta of Cas A are very promising, to compare to long-term simulations of the explosion. In addition 3D observations of SN87A are becoming more constraining on the geometry of the ejected material during the explosion. In this talk I will discuss our efforts to model the late time evolution of a 3D supernova explosion, where we include the effects of beta decay, which inflates the structures rich in 56Ni. The structures we find in the simulations depend on the quantities plotted.

Ultrahigh carrier mobility of penta-graphene: A first-principle study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2020.114507 ◽

2021 ◽

Vol 127 ◽

pp. 114507

Author(s):

Jyotirmoy Deb ◽

Nicola Seriani ◽

Utpal Sarkar

Keyword(s):

Carrier Mobility ◽

First Principle

First-Principle Studies of Permanent-Magnet Materials

MRS Proceedings ◽

10.1557/proc-577-109 ◽

1999 ◽

Vol 577 ◽

Author(s):

S.S. Jaswal ◽

R.F. Sabiryanov

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

First Principle ◽

Rare Earth Compounds ◽

Spin Polarized ◽

Self Consistent ◽

Hard Magnet ◽

Permanent Magnet Materials ◽

Structure Calculations ◽

Curie Temperatures

ABSTRACTFirst-principle electronic structure studies complement experimental research on hard-magnet materials. Since the discovery of Nd 2Fel4B in 1984, the research in this area has been concentrated on T(Fe,Co)-rich rare-earth compounds such as RT12 and R2T17 and exchange coupled hard/soft phases. Self-consistent spin-polarized electronic structure calculations are carried out for the sequence YFc2→ YFe3→Y2Fe17→YFe12 to study the variation of the magnetization and Curie temperature as a function of the Fe concentration. Calculations are performed for R2T17 systems which show significant improvements in their Curie temperatures with interstitial and substitutional modifications. The calculated results are compared with the available experimental data. Computer simulations are carried out for FePt/Fe and SmCo5/Co1−x -Fex, hard/soft multilayers.

Charge carrier mobility in organic materials measurement with time-of-flight technique

CLEO/Pacific Rim 2003. The 5th Pacific Rim Conference on Lasers and Electro-Optics (IEEE Cat. No.03TH8671) ◽

10.1109/cleopr.2003.1277092 ◽

2004 ◽

Author(s):

Shun-Wei Liu ◽

Ching-An Huang ◽

Yih Chang

Keyword(s):

Charge Carrier ◽

Carrier Mobility ◽

Organic Materials ◽

Time Of Flight ◽

Charge Carrier Mobility

Structural and Electronic Properties of Pure Ta, TaNO, and TaZrNO with Ab Initio Calculations

ISRN Metallurgy ◽

10.5402/2012/456762 ◽

2012 ◽

Vol 2012 ◽

pp. 1-7 ◽

Cited By ~ 2

Author(s):

T. Chihi ◽

M. Fatmi ◽

M. Guemmaz ◽

J. C. Parlebas

Keyword(s):

Interatomic Distance ◽

Density Functional ◽

Electronic Conductivity ◽

First Principle ◽

Functional Theory ◽

First Principle Calculations ◽

Structural And Electronic Properties ◽

Densities Of States ◽

Self Consistent ◽

The Difference

This paper presents the results of self-consistent first-principle calculations for the crystal structure and electronic structure of pure tantalum, TaNO, and TaZrNO within density functional theory (DFT) for the sake of comparison and shows the influence of allowing elements on the interatomic distance and the Fermi level. The large total densities of states (TDOS) value for TaZrNO implies the highest electronic conductivity. The difference in values is due to the Zr metallic atoms presence in TaZrNO compound. There is a strong interaction between Ta and (N, O) (Ta−N=0.39, Ta−O=0.21) in TaON compound, and Zr presence increases this interaction (Ta−N=1.74, Ta−O=0.30) in TaZrON compound.