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|
Identifier |
000444323 |
Title |
First -principles calculations for alloyed nanostructures |
Alternative Title |
Υπολογισμός πρώτων αρχών για νανοδομές κραμάτων |
Author
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Δουλούμης, Ανδρέας
|
Thesis advisor
|
Κοπιδάκης, Γεώργιος
|
Reviewer
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Ρεμεδιάκης , Ιωάννης
Κενανάκης, Γεώργιος
|
Abstract |
ZnO is one of the most popular materials for light-matter interaction applications, including photocatalysis. One of the main advantages of ZnO for such
applications is that it possesses a wide band gap which is direct, located at
the Γ point of the Brillouin zone.
Surface alloying allows for tailoring carrier concentration at the surface level
by modifying adsorption energies and activation energies for catalysis while
preserving the superb electronic structure of the bulk material. Even further,
surface alloying can alter the workfunction of the material and allow for it to
be tuned for specific photocatalytic applications.
First-principles electronic structure calculations are presented for Mn-doped
ZnO with various alloying concentrations at the out-most (surface) layer of
Zn atoms, while the interior of the material is kept at the ideal wurtzite
structure. For each system, the surface energy and surface workfunction are
calculated and trends in surface stability and surface electronic structure of
this material, as well as its applications in photocatalysis are discussed. It is
shown that for specific terminations of the slab tunability of the workfunction
is achieved without significant loss in stability
|
Language |
English |
Subject |
Quantum materials |
|
Surface |
Issue date |
2021-11-26 |
Collection
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School/Department--School of Sciences and Engineering--Department of Materials Science and Technology--Post-graduate theses
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Type of Work--Post-graduate theses
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Permanent Link |
https://elocus.lib.uoc.gr//dlib/7/0/9/metadata-dlib-1639995519-88175-18850.tkl
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Views |
299 |