Single well or double well: First-principles study of 8H and 3C inclusions in the 4H SiC polytype

TitleSingle well or double well: First-principles study of 8H and 3C inclusions in the 4H SiC polytype
Publication TypeJournal Article
Year of Publication2012
AuthorsMiao M-S, Lambrecht WRL
JournalPhysical Review B
Volume85
Issue20
Pagination205318
Date Published05/2012
ISSN1098-0121
KeywordsCNSI, CSC, IGERT, MRL, ONR
Abstract

Using first-principles calculations with a hybrid functional, we examined several fundamental issues for heterojunction structures formed by the same material but in different polytypes including the precise location of the boundary and the polarization. Particularly, we demonstrate that the inclusion of 8H in 4H SiC generates a single quantum well (QW) structure, rather than a double well consisting of two 3C regions separated by a single hexagonal layer barrier. The level of the QW states for 8H and 3C inclusions are calculated to be 0.42 and 0.68 eV, respectively, below the conduction band minimum of 4H SiC, in good agreement with the experiments.

URLhttp://link.aps.org/doi/10.1103/PhysRevB.85.205318
DOI10.1103/PhysRevB.85.205318
Grant: 
CSC