Theoretical prediction of low-density hexagonal ZnO hollow structures

Along with wurtzite and zinc blende, zinc oxide (ZnO) has been found in a large number of polymorphs with substantially different properties and, hence, applications. Therefore, predicting and synthesizing new classes of ZnO polymorphs are of great significance and have been gaining considerable int...

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Veröffentlicht in:Journal of applied physics 2016-10, Vol.120 (14)
Hauptverfasser: Tuoc, Vu Ngoc, Huan, Tran Doan, Thao, Nguyen Thi, Tuan, Le Manh
Format: Artikel
Sprache:eng
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Zusammenfassung:Along with wurtzite and zinc blende, zinc oxide (ZnO) has been found in a large number of polymorphs with substantially different properties and, hence, applications. Therefore, predicting and synthesizing new classes of ZnO polymorphs are of great significance and have been gaining considerable interest. Herein, we perform a density functional theory based tight-binding study, predicting several new series of ZnO hollow structures using the bottom-up approach. The geometry of the building blocks allows for obtaining a variety of hexagonal, low-density nanoporous, and flexible ZnO hollow structures. Their stability is discussed by means of the free energy computed within the lattice-dynamics approach. Our calculations also indicate that all the reported hollow structures are wide band gap semiconductors in the same fashion with bulk ZnO. The electronic band structures of the ZnO hollow structures are finally examined in detail.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4961716