SAIP2013

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

9 Jul 2013, 17:40

1h

Poster Presentation Track A - Division for Condensed Matter Physics and Materials Poster1

Speaker

Mr Mahmud Abdulsalam (University of the Witwatersrand, Johannesburg)

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

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD)?

PhD

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

Yes

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

No

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.