First-principles calculations reveal controlling principles for carrier mobilities in semiconductors

Journal Article · Tue Oct 11 04:00:00 UTC 2016 · Semiconductor Science and Technology

DOI: https://doi.org/10.1088/0268-1242/31/11/115016 · OSTI ID:1350918

Wu, Yu -Ning ^[1]; Zhang, Xiaoguang ^[1]; Pantelides, Sokrates T. ^[2]

---

1. Univ. of Florida, Gainesville, FL (United States)
2. Vanderbilt Univ., Nashville, TN (United States)

It has long been believed that carrier mobilities in semiconductors can be calculated by Fermi s golden rule (Born approximation). Phenomenological models for scattering amplitudes are typically used for engineering- level device modeling. Here we introduce a parameter-free, first-principles approach based on complex- wavevector energy bands that does not invoke the Born approximation. We show that phonon-limited mobility is controlled by low-resistivity percolation paths and that in ionized-impurity scattering one must account for the effect of the screening charge, which cancels most of the Coulomb tail.Finally, calculated electron mobilities in silicon are in agreement with experimental data.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
• Sponsoring Organization: USDOE Office of Science (SC)
• Grant/Contract Number: AC05-00OR22725
• OSTI ID: 1350918
• Journal Information: Semiconductor Science and Technology, Journal Name: Semiconductor Science and Technology Journal Issue: 11 Vol. 31; ISSN 0268-1242
• Publisher: IOP PublishingCopyright Statement
• Country of Publication: United States
• Language: English