|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Structural and Vibrational Properties of Transition Metal Dichalcogenide Polymorphs
||Kamal Choudhary, Arunima Singh, Francesca Tavazza
|On-Site Speaker (Planned)
The polymorphs of the transition metal dichalcogenides (TMDCs) have attracted renewed research interest because of their rich as well as tunable physical and electrical properties. We compute the structural and vibrational properties of TMDCs (for example, bulk 2H, 1T’ and Td structures of MoTe2) with density functional theory using conventional LDA and PBE as well as van der Waals corrected optB88-vdW-DF functionals. The presented results show a strong functional dependent sensitivity in structural and vibrational properties for TMDCs. We compare the computed structural and vibrational properties with measurements in the literature and find that the dispersion corrected optB88-vdW-DF functional results in best agreement with measured values.
||Definite: None Selected