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6CCVD Research

Generation of empirical pseudopotentials for transport applications and their application to group IV materials

At a Glance

Section titled “At a Glance”
MetadataDetails
Publication Date2020-07-21
JournalJournal of Applied Physics
AuthorsAkash Laturia, Maarten L. Van de Put, William G. Vandenberghe
InstitutionsThe University of Texas at Dallas
Citations7

Abstract

Section titled “Abstract”

Empirical pseudopotentials (EPs) allow for accurate and efficient modeling of atomistic electron transport. Unfortunately, EPs are available only for a few materials and atomic configurations. Furthermore, EPs for nanostructures have historically been described using a variety of different parameterized forms. To compete with more general first-principles methods, we propose an automated workflow to generate EPs of a general form for any material and atomistic configuration. In particular, we focus on the generation of EPs for electron transport calculations, i.e., we provide an EP that accurately reproduces a reference band structure. To demonstrate the applicability of the proposed method, we generate the EPs to reproduce the band structure for bulk Si, Ge, 3C-SiC (zinc-blende polytype), 4H-SiC (hexagonal polytype), diamond, and hydrogen terminated ⟨100⟩ oriented Si and Ge thin films, calculated using first principles. In addition, using the generated EPs, along with the virtual crystal approximation, we demonstrate that our method reproduces accurately the band structure related properties of Si1−xGex alloy as a function of Ge mole fraction, x. As an application of our generated EPs, we perform ballistic quantum transport simulations of extremely scaled (≈0.6 nm wide), hydrogen terminated, ⟨100⟩ oriented Ge and Si gate-all-around nanowire field-effect transistors and compare their transfer characteristics.

Tech Support

Section titled “Tech Support”

Original Source

Section titled “Original Source”

References

Section titled “References”
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