Determining Seebeck coefficient of heavily doped La:SrTiO3 from density functional calculations

Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations

The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...

Pressure Effect of Seebeck Coefficient for Zinc Doped Tin Clathrates

We measured the temperature dependence of electrical resistance (R) and thermopower (S) of Cs8Zn4Sn42 under high pressure up to 1.2 GPa. Both R and |S| at room temperature increased with pressure. We observed gap widening, irreversible |S| increasing under high pressure, which were similar to the behaviors of Cs8Sn44. However, the relaxation effect of R for Cs8Zn4Sn42 was negligible in contrast...

Using First Principles Density Functional Theory Methods to Model the Seebeck Coefficient of Bulk Silicon

LIBRARIES The author hereby grants to MIT permission to reproduce and to distribute publicly paper and electronic copies of this thesis document in whole or in part in any medium now known or hereftcrprcatcd. Abstract: Thermoelectrics are gaining significant amounts of attention considering their relevance today in the areas of sustainable energy generation and energy efficiency. In this thesis...

Switching on magnetism in Ni-doped graphene: Density functional calculations

Seebeck coefficient of one electron