Concepedia

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

Thomas F. Harrelson, Varuni Dantanarayana, Xiaoyu Xie, Correy Koshnick, Dingqi Nai, Ryan Fair, Sean A. Nuñez, Alan K. Thomas, Tucker L. Murrey, Michael A. Hickner,

Materials Horizons · 2018 · 70 citations · 41 references

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Abstract

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

References

41

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

First principles phonon calculations in materials science

Atsushi Togo, Isao Tanaka · Scripta Materialia · 2015 · 11.3K citations · Full text

, , +14

The path to ubiquitous and low-cost organic electronic appliances on plastic

Stephen R. Forrest · Nature · 2004 · 5.2K citations

, , +9