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Tuning the structural, electronic, and optical properties of BexZn1-xTe alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
2006 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 89, no 6, 061913- p.Article in journal (Refereed) Published
Abstract [en]

A series of first principles calculations have been carried out to investigate structural, electronic, and optical properties of BexZn1-xTe alloys for five beryllium compositions. Our results show that the lattice constant scales linearly with beryllium composition and there is a direct-to-indirect band gap crossover nearly at the composition of 20%. It is also found that no bowing effect in the absorption edge is observed unlike other II-VI semiconductor alloys. Our results are in good qualitative agreements with experimental observations.

Place, publisher, year, edition, pages
2006. Vol. 89, no 6, 061913- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-94577DOI: 10.1063/1.2219341ISI: 000239690800044OAI: oai:DiVA.org:uu-94577DiVA: diva2:168472
Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2012-03-05Bibliographically approved
In thesis
1. Designing and Tuning the Properties of Materials by Quantum Mechanical Calculations
Open this publication in new window or tab >>Designing and Tuning the Properties of Materials by Quantum Mechanical Calculations
2006 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In many materials, changes in chemical composition, pressure or temperature can induce metal to insulator transitions. It is recently observed in yttrium hydride, for example, changes from a shiny mirror (YH2) to a transparent window (YH3), which has important technological application in optical devices. We have tuned the above transition by choosing pressure instead of composition. Our predicted finding is confirmed by recent experiments and opens a new way to design optical switches.

The unique role that gold plays in society is to a large extent related to the fact that it is the most noble of all metals.We have studied the noble nature of gold by choosing pressure as tool. Our prediction shows that gold transforms from a face centered cubic to an hexagonal closed packed phase above 200 GPa whereas platinum, another noble metal, does not show any phase transition up to 500 GPa. This prediction has also been confirmed by experiments suggesting that platinum is more noble than gold.

The growing concern about climate change and fossil fuel availability, the direct conversion of solar irradiation into electricity appears to be an ideal alternative to conventional energy sources. Power generation by solar cells is a direct method of solar energy conversion. We report a new cubic phase of TiO2 which can be stabilized at ambient conditions. This phase has an absorption three or four orders of magnitude larger than the conventional state-of-the-art solar cell based on anatase TiO2. Therefore, we are introducing a well established material with a new structure for future generation solar cells. The same effect is also observed in cubic SnO2.

Electronic and optical properties of other materials such as BexZn1-xTe, RuO2 and IrO2 are also studied in present thesis. In particular, for BexZn1-xTe, we have used composition as a tool to tune the optical properties.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2006. 51 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 192
Keyword
Physics, Density Functional Theory, Electronic Structure, Phase Transitions, High Pressure, Optical Properties, Dielectric Functions, Semiconductors, Metals, Fysik
Identifiers
urn:nbn:se:uu:diva-6923 (URN)91-554-6584-6 (ISBN)
Public defence
2006-05-26, Häggsalen, Ångström Laboratory, Uppsala, 13:15
Opponent
Supervisors
Available from: 2006-05-08 Created: 2006-05-08 Last updated: 2013-08-01Bibliographically approved

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Ahuja, Rajeev

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