Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering

Leveillee, Joshua; Zhang, Xiao; Kioupakis, Emmanouil; Giustino, Feliciano

doi:10.1103/physrevb.107.125207

Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering

Journal Article · Wed Mar 29 00:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.107.125207· OSTI ID:2421435

^[1]; Zhang, Xiao ^[2]; Kioupakis, Emmanouil ^[2]; Giustino, Feliciano ^[3]

Univ. of Texas, Austin, TX (United States); OSTI
Univ. of Michigan, Ann Arbor, MI (United States)
Univ. of Texas, Austin, TX (United States)

The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional scattering mechanisms such as, for example, impurity and grain-boundary scattering. Here, in this paper, we investigate the effect of ionized-impurity scattering on the carrier mobility. We model the analytical impurity potential parameterized from first principles by a collection of randomly distributed Coulomb scattering centers, and we include this relaxation channel into the ab initio Boltzmann transport equation, as implemented in the EPW code. We demonstrate this methodology by considering silicon, silicon carbide, and gallium phosphide, for which detailed experimental data are available. Our calculations agree well with experiments over a broad range of temperatures and impurity concentrations. For each compound investigated here, we compare the relative importance of electron-phonon scattering and ionized-impurity scattering, and we critically assess the reliability of Matthiessen's rule. We also show that an accurate description of dielectric screening and carrier effective masses can improve quantitative agreement with experiments.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Oakland, CA (United States); Univ. of Texas, Austin, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0020129

OSTI ID:: 2421435

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 12 Vol. 107; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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