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

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 summaryProgram title: FPMuCatalogue identifier: AEJV_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJV_v1_0.htmlProgram obtainable from: CPC Program Library, Queenʼs University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 788 580No. of bytes in distributed program, including test data, etc.: 8 433 024Distribution format: tar.gzProgramming language: Fortran 90Computer: Any architecture with a Fortran 90 compilerOperating system: Linux, WindowsRAM: Proportional to the system size, in our example, 1.2 GBClassification: 7.9Nature 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).

► A Fortran program is developed to calculate charge carrier mobility of disordered semiconductors from first-principles.
► The transition rates are determined by time-dependent non-adiabatic molecular dynamics.
► The mobility is calculated by iteratively solving a master equation.
► The results of amorphous poly(3-hexylthiophene) polymer are in good agreement with experimental measurements.