First-principles prediction of charge mobility in carbon and organic nanomaterials

Nanoscale ◽  
2012 ◽  
Vol 4 (15) ◽  
pp. 4348 ◽  
Author(s):  
Jinyang Xi ◽  
Mengqiu Long ◽  
Ling Tang ◽  
Dong Wang ◽  
Zhigang Shuai
Keyword(s):  
First Principles ◽  
Charge Mobility ◽  
Organic Nanomaterials

First-Principles Prediction of the Charge Mobility in Black Phosphorus Semiconductor Nanoribbons

2015 ◽  
Vol 6 (20) ◽  
pp. 4141-4147 ◽  
Author(s):  
Jin Xiao ◽  
Mengqiu Long ◽  
Xiaojiao Zhang ◽  
Dan Zhang ◽  
Hui Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Black Phosphorus ◽  
Charge Mobility

scholarly journals Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

2019 ◽  
Vol 6 (1) ◽  
pp. 182-191 ◽  
Author(s):  
Thomas F. Harrelson ◽  
Varuni Dantanarayana ◽  
Xiaoyu Xie ◽  
Correy Koshnick ◽  
Dingqi Nai ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Organic Semiconductors ◽  
First Principles ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Charge Mobility ◽  
Molecular Semiconductors

The charge mobility of organic semiconductors are accurately predicted using first principles simulations validated by inelastic neutron scattering experiments.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock
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