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

Article history: 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.

[1]  Yanli Wang,et al.  Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials , 2009 .

[2]  P ? ? ? ? ? ? ? % ? ? ? ? , 1991 .

[3]  P. Blom,et al.  Universal arrhenius temperature activated charge transport in diodes from disordered organic semiconductors. , 2008, Physical review letters.

[4]  H. Bässler.  Charge Transport in Disordered Organic Photoconductors a Monte Carlo Simulation Study , 1993 .

[5]  E. W. Meijer,et al.  Two-dimensional charge transport in self-organized, high-mobility conjugated polymers , 1999, Nature.

[6]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[7]  David Braun,et al.  Semiconducting polymer‐buckminsterfullerene heterojunctions: Diodes, photodiodes, and photovoltaic cells , 1993 .

[8]  J. Tully,et al.  Mixed quantum-classical equilibrium. , 2005, The Journal of chemical physics.

[9]  Anna Köhler,et al.  Charge transport in organic semiconductors. , 2012, Topics in current chemistry.

[10]  Walter R. Duncan,et al.  Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection across the alizarin-TiO2 interface. , 2005, Journal of the American Chemical Society.

[11]  Jean-Luc Brédas,et al.  Charge transport in organic semiconductors. , 2007, Chemical reviews.

[12]  P. Blom,et al.  Unification of the hole transport in polymeric field-effect transistors and light-emitting diodes. , 2003, Physical review letters.

[13]  D. Sánchez-Portal,et al.  The SIESTA method for ab initio order-N materials simulation , 2001, cond-mat/0111138.

[14]  J. Mårdalen,et al.  Chain configuration of poly(3-hexylthiophene) as revealed by detailed X-ray diffraction studies , 1991 .

[15]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[16]  Xavier Gonze,et al.  A brief introduction to the ABINIT software package , 2005 .

[17]  Richard L. Martin,et al.  Molecular geometry fluctuations and field-dependent mobility in conjugated polymers , 2001 .

[19]  R. N. Marks,et al.  Light-emitting diodes based on conjugated polymers , 1990, Nature.