8-12 July 2013
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=13&confId=32"><font color=#ff0000>SAIP2013 PROCEEDINGS AVAILABLE</font></a>

A Theoretical Investigation of the Structural, Electronic and Phase transition of Molybdenum Selenide compounds

9 Jul 2013, 17:40
Poster Presentation Track A - Division for Condensed Matter Physics and Materials Poster1


Mr Mahmud Abdulsalam (University of the Witwatersrand, Johannesburg)

Abstract content <br> &nbsp; (Max 300 words)

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.

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Main supervisor (name and email)<br>and his / her institution

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

Primary author

Mr Mahmud Abdulsalam (University of the Witwatersrand, Johannesburg)


Prof. Daniel Joubert (University of the Witwatersrand)

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