Tentative Plan

Hoang Thu Thuy

I.

Introduction

In recent years, the lack of energy sources become global problem, which demands to
seek for new sources of energy. Besides this, thermalelectric materials with the capability
of converting thermal energy to electricity receive a lot interests from researchers,
scientists and business also, which is expected to be the replaced solution for traditional
energy sources. However, thermalelectric material remains the disadvantages relating to
limited conversion efficiency and high material costs. In general about thermalelectric are
divided into two direction (1) experiments focused on finding new materials to enhance
thermoelectric performance and (2) computation that predict thermoelectric behavior to
enable better design and optimization of materials. The thermoelectric phenomenon is
conversion of temperature to electricity and vice versa due to the difference from the
Fermi energies between two materials. In this plan, I put my interest in atomic scale, in
which when temperature gradient are applied, charge carriers in the material will diffuse
from the hot side to the cold side.
II.

Thermalelectric materials

Ideal thermalelectric materials should guarantee to following properties: high Seebeck

coefficient S, high electrical conductivity and low thermal conductivity . On the other
hands, the efficiency of thermoelectric materials strongly are judged on its dimensionless

figure of merit, which is defined by the formulation:

S2
ZT
T

, where S is the Seebeck

coefficient, is the electrical conductivity,

is the thermal conductivity and T is the
absolute temperature. The equation proves the importance of a large S to high
thermalelectric performance, but it is difficult to increase Z in typical thermalelectric
materials. Some materials are well-known as the best material for thermalelectricity effect
ar Bi2Te3, PbTe, SiGe and Bi-Sb, which have the large Seebeck coefficient and electrical
conductivity. However, those materials have not known for friendly environment as well
as costly price. As a result, one of central aims for thermalelectric materials is searching
for non-toxic materials.

III.

Computational Approaches.

The electronic structure and the thermoelectric properties of material by using the
density functional theory (DFT) with the help of the full-potential linearized
augmented plane wave method (LAPW) method. Another computational approach is
the Vienna Ab-initio Simulation Package (VASP) based on the Projector augmented
wave PAW method. However, in order to describe the exchangecorrelation function, I
will use the generalized-gradient approximation (GGA).
IV.

Conclusion

In the future, I would like to conduct the research about thermalelectric materials, but
the material have not decided yet. Maybe, I am having a think about graphene or oxide
thermalelectric materials like Al doped ZnO to define band structures.