A Density Functional Theory Study of Doped Tin Monoxide as a Transparent p-type Semiconductor
AuthorsBianchi Granato, Danilo
KAUST DepartmentPhysical Science and Engineering (PSE) Division
Embargo End Date2014-12-31
Permanent link to this recordhttp://hdl.handle.net/10754/273094
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Access RestrictionsAt the time of archiving, the student author of this thesis opted to temporarily restrict access to it. The full text of this thesis became available to the public after the expiration of the embargo on 2014-12-31.
AbstractIn the pursuit of enhancing the electronic properties of transparent p-type semiconductors, this work uses density functional theory to study the effects of doping tin monoxide with nitrogen, antimony, yttrium and lanthanum. An overview of the theoretical concepts and a detailed description of the methods employed are given, including a discussion about the correction scheme for charged defects proposed by Freysoldt and others [Freysoldt 2009]. Analysis of the formation energies of the defects points out that nitrogen substitutes an oxygen atom and does not provide charge carriers. On the other hand, antimony, yttrium, and lanthanum substitute a tin atom and donate n-type carriers. Study of the band structure and density of states indicates that yttrium and lanthanum improves the hole mobility. Present results are in good agreement with available experimental works and help to improve the understanding on how to engineer transparent p-type materials with higher hole mobilities.
CitationBianchi Granato, D. (2012). A Density Functional Theory Study of Doped Tin Monoxide as a Transparent p-type Semiconductor. KAUST Research Repository. https://doi.org/10.25781/KAUST-J4070