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

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 experimental results. The program could be used to explore structure–mobility relation in disordered semiconducting polymers/organic semiconductors and aid rational design of these materials. Program summary Program title: FPMu Catalogue identifier: AEJV_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEJV_v1_0.html Program obtainable from: CPC Program Library, Queenʼs University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 788 580 No. of bytes in distributed program, including test data, etc.: 8 433 024 Distribution format: tar.gz Programming language: Fortran 90 Computer: Any architecture with a Fortran 90 compiler Operating system: Linux, Windows RAM: Proportional to the system size, in our example, 1.2 GB Classification: 7.9 Nature of problem: Determine carrier mobility from first-principles in disordered semiconductors as a function of temperature, electric field and carrier concentration. Solution method: Iteratively solve master equation with carrier state energy and transition rates determined from first-principles. Restrictions: Mobility for disordered semiconductors where the carrier wave-functions are localized and the carrier transport is due to phonon-assisted hopping mechanism. Running time: Depending on the system size (about an hour for the example here).