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

作者：Li Zi; Zhang Xu; Lu Gang^*

来源：Computer Physics Communications, 2011, 182(12): 2632-2637.

DOI：10.1016/j.cpc.2011.07.016

• Carrier mobility
• Disordered semiconductors
• 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 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, Queen's 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).

• 出版日期2011-12