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Free exciton absorption in Ga1-xZnxN1-xOx alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9050-5445
2012 (English)In: Journal of Crystal Growth, ISSN 0022-0248, E-ISSN 1873-5002, Vol. 350, no 1, 17-20 p.Article in journal (Refereed) Published
Abstract [en]

The optical properties of the Ga1-xZnxN1-xOx alloy (x=0.0, 0.25, 0.50, 0.75, and 1.00) are studied by first-principles means, employing the GW method to describe single-particle excitations and the Bethe-Salpeter equation (BSE) to model the two-particle exciton interactions. Intriguingly, we find that the band gaps of the Ga1-xZnxN1-xOx alloy are reduced significantly compared with that of bulk ZnO and GaN. By including the electron-hole interactions within the BSE approach, the imaginary part epsilon(2)(omega) of the dielectric function shows an optical absorption enhancement in the low energy region with the exciton peak below the band gap energy. By comparing the energy difference between the exciton absorption peaks E-ex and the energy gaps E-g, we qualitatively estimate that the strength of excitonic coupling is weaker in the Ga1-xZnxN1-xOx alloy than in both GaN and ZnO. Interestingly, the exciton absorption intensity increases with respect to ZnO content.

Place, publisher, year, edition, pages
2012. Vol. 350, no 1, 17-20 p.
Keyword [en]
GaN, ZnO, Semiconductor alloys, Dielectric function, Exciton
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-97990DOI: 10.1016/j.jcrysgro.2011.12.015ISI: 000304457800005ScopusID: 2-s2.0-84861644813OAI: diva2:535065
7th International Workshop on Bulk Nitride Semiconductors (IWBNS), Mars 15-20, 2011, Japan

QC 20120619

Available from: 2012-06-19 Created: 2012-06-18 Last updated: 2015-04-23Bibliographically approved
In thesis
1. First principles study of oxide semiconductors for solar energy applications
Open this publication in new window or tab >>First principles study of oxide semiconductors for solar energy applications
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The objectives of this thesis are to understand the electronic structures of oxides and oxynitrides for photocatalytic water splitting, examine the Casimir interaction between oxides, and explore possible approach to bridge the Casimir force and material properties for advanced material research. The studies were performed in the framework of the density functional theory, many-body perturbation theory, i.e, the GW approximation and Bethe-Salpeter equation, as well as the Casimir-Lifshitz approach.

The thesis consists of two sets of results. In the first part (papers I-VI), the electronic structures of oxynitrides, i.e., ZnO-GaN and ZnO-InN, with different compositions and local structures have been studied. The oxynitrides reduce the band-gap energies significantly compared to the binary counterparts, enabling the oxynitrides to act as visible light active photocatalysts. Formation of cluster--like structures further reduces the band-gap and delocalizes the valence bands, benefiting higher optical absorption. Furthermore, the energy levels between oxynitride and water were aligned using a surface model adapted from semiconductor heterostructure.

In the second part (papers V-IX), the electronic structures of oxides as well as the Casimir interactions have been examined. In particular, we investigated the differences of optical and electronic properties between SnO2 and TiO2 polymorphs in terms of band-edge characters and electron-phonon coupling. In addition, we synthesized a mesoporous material possessing two types of pore structures (one is hexagonal ordered with pore diameter of 2.60 nm and the other is disordered with pore diameter of 3.85 nm). The pore framework contains four-coordinated titanium and oxygen vacancies, verified by both experimental measurements and density-functional theory calculations. Utilizing the predicted properties of the materials, we studied the Casimir interactions. A stable equilibrium of Casimir force is achieved in planar geometry containing a thin film and porous substrates. Both the force and equilibrium distance are tuned through modification of the material properties, for instance, optical properties and porosity. Furthermore, we adapted this concept to study the interactions between gas bubbles and porous SiO2 in water. A transition from repulsion to attraction is predicted, which highlights that the bubbles may interact differently at different surface regions.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2015. viii, 96 p.
photocatalysis; water splitting; oxynitrides; dielectric function; first-principles calculation; density functional theory; electronic structures; Casimir interaction
National Category
Materials Engineering
Research subject
Materials Science and Engineering
urn:nbn:se:kth:diva-165070 (URN)978-91-7595-451-6 (ISBN)
Public defence
2015-05-22, D3, Lindstedtsvägen 5, KTH, Stockholm, 13:00 (English)

QC 20150423

Available from: 2015-04-23 Created: 2015-04-22 Last updated: 2015-04-23Bibliographically approved

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