2018 Apr. - Dec.
1) The first-principles theoretical study of electronic properties for transition metal dichalcogenide (TMD) bulk materials
The electronic properties for the proposed TMD materials were studied using the hybrid B1-WC functional.
2) Evaluation of the degree of anisotropy for the electronic structure of bulk TMDs
The degree of anisotropy of the electronic bands was estimated by the anisotropic ratio R = mh/ml of the heavy (mh) and light (ml) effective masses of the electronic charge carriers.
3) Estimation of thermoelectric (TE) properties of the bulk TMDs predicted to possess high TE performance
TE properties (power factor PF and figure of merit ZT) were estimated for the potential high TE performance materials, which possess high anisotropy and degeneracy/multiplicity of electronic bands.
4) The foundation of a statistical model for estimation of thermal transport in TMD nanoflake assemblies
The groundwork for the development of the statistical model was performed.
1) "Thermoelectric properties of TMDs materials: first-principles and statistical modeling"
Oral talk, MELoDICA kick-off Meeting, 4-5-th Jun 2018, Bruxelles.