A Fortran program for calculating electron or hole mobility in disordered semiconductors from first-principles

Published: 1 December 2011| Version 1 | DOI: 10.17632/tkmxw2n9fy.1
Zi Li, Xu Zhang, Gang Lu


Abstract A Fortran program is developed to calculate charge carrier (electron or hole) mobility in disordered semiconductors from first-principles. The method is based on non-adiabatic ab initio molecular dynamics and static master equation, treating dynamic and static disorder on the same footing. We have applied the method to calculate the hole mobility in disordered poly(3-hexylthiophene) conjugated polymers as a function of temperature and electric field and obtained excellent agreements with expe... Title of program: FPMu Catalogue Id: AEJV_v1_0 Nature of problem Determine carrier mobility from first-principles in disordered semiconductors as a function of temperature, electric field and carrier concentration. Versions of this program held in the CPC repository in Mendeley Data AEJV_v1_0; FPMu; 10.1016/j.cpc.2011.07.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics