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Volume 08
Innovative Energy & Research
ISSN: 2576-1463
Advanced Energy Materials 2019
July 11-12, 2019
conference
series
.com
July 11-12, 2019 | Zurich, Switzerland
21
st
International Conference on
Advanced Energy Materials and Research
Page 24
Pascal Boulet, Innov Ener Res 2019, Volume 08
Charge density distribution as a tool for understanding relationships between structure and
properties of thermoelectrics
F
or three decades density-functional theory (DFT) has imposed itself as an accurate quantum method to investigate
materials properties from the perspective of the charge density, which is readily accessible from fast calculations. In
parallel, developments of density-based descriptors such as Bader’s quantum theory of atoms in molecules (QTAIM)
brought new insights into materials properties. The thermoelectric properties (TE) can be evaluated from combined DFT
electronic band structures calculations and Boltzmann’s semi-classical formalism. It is well known that TE properties may
be significantly affected by structure modifications such as doping, nano-structuring or strains application. In this lecture
author will present results of TE properties calculations performed on modified materials and their relationships with the
perturbations induced by these modifications on the electronic band structure and on the crystal atomic structure and
bonding network investigated using Bader’s theory of atoms in molecules.
Figure:
Electron density laplacian between two atoms in resonant interaction.
Recent Publications
1.
Koga T, Sun X, Cronin S B and Dresselhauss M S (1999) Carrier pocket engineering applied to “strained” Si/Ge
superlattices to design useful thermoelectric materials. Applied Physics Letters 75:2438-2440.
2.
Heremans J P, Wiendlocha B and Chamoire AM (2012) Resonant levels in bulk thermoelectric semiconductors.
Energy & Environmental Science 5:5510-5530.
3.
Li HZ, Li R P, Liu J H and HuangM J (2015) Convergence of valence bands for high thermoelectric performance
for p-type InN. Physica B 479:1-5.
4.
Christensen M, Abrahamsen A B, Christensen N B, Juranyi F, Andersen N H, Lefmann K, Andreasson J, Bahl
C R H and Iversen B B (2008) Avoided crossing of rattler modes in thermoelectric materials. Nature Materials
7:811-815
Pascal Boulet
Aix-Marseille University, France