8-12 July 2013
Africa/Johannesburg timezone
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A Theoretical Investigation of the Structural, Electronic and Phase transition of Molybdenum Selenide compounds

Presented by Mr. Mahmud ABDULSALAM on 9 Jul 2013 from 17:40 to 18:40
Type: Poster Presentation
Session: Poster1
Track: Track A - Division for Condensed Matter Physics and Materials

Abstract

Molybdenum selenide structures may be potential may be potential materials for constructing solar cells. In this study, we numerically investigate the structural, electronic structure and pressure phase transition properties of some molybdenum selenide structures using density functional theory (DFT). Three DFT approximations are used to determine trends and properties. Pressure phase transitions up to 10 Gpa and elastic properties are examined to identify structurally stable systems. The electronic structure of the most stable systems are explored to determine the best potential candidates for solar energy harvesting.

Award

Yes

Level

PhD

Supervisor

Professor Daniel P. Joubert, University of the Witwatersrand, Johannesburg. email: daniel.joubert2@wits.ac.za

Paper

No

Primary authors

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Co-authors

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