# Polycrystalline Mg{sub 2}Si thin films: A theoretical investigation of their electronic transport properties

## Abstract

The electronic structures and thermoelectric properties of a polycrystalline Mg{sub 2}Si thin film have been investigated by first-principle density-functional theory (DFT) and Boltzmann transport theory calculations within the constant-relaxation time approximation. The polycrystalline thin film has been simulated by assembling three types of slabs each having the orientation (001), (110) or (111) with a thickness of about 18 Å. The effect of applying the relaxation procedure to the thin film induces disorder in the structure that has been ascertained by calculating radial distribution functions. For the calculations of the thermoelectric properties, the energy gap has been fixed at the experimental value of 0.74 eV. The thermoelectric properties, namely the Seebeck coefficient, the electrical conductivity and the power factor, have been determined at three temperatures of 350 K, 600 K and 900 K with respect to both the energy levels and the p-type and n-type doping levels. The best Seebeck coefficient is obtained at 350 K: the S{sub yy} component of the tensor amounts to about ±1000 μV K{sup −1}, depending on the type of charge carriers. However, the electrical conductivity is much too small which results in low values of the figure of merit ZT. Structure–property relationship correlations based onmore »

- Authors:

- MADIREL, Aix-Marseille University and CNRS, Avenue Normandie-Niemen, 13397 Marseille (France)
- IM2NP, Aix-Marseille University and CNRS, Avenue Normandie-Niemen, 13397 Marseille (France)

- Publication Date:

- OSTI Identifier:
- 22475591

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Solid State Chemistry

- Additional Journal Information:
- Journal Volume: 225; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHARGE CARRIERS; CORRELATIONS; DENSITY FUNCTIONAL METHOD; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; ENERGY GAP; ENERGY LEVELS; EV RANGE; INTERMETALLIC COMPOUNDS; MAGNESIUM SILICIDES; POLYCRYSTALS; POWER FACTOR; RELAXATION TIME; SPATIAL DISTRIBUTION; TEMPERATURE DEPENDENCE; TENSORS; THERMOELECTRIC PROPERTIES; THIN FILMS; TRANSPORT THEORY

### Citation Formats

```
Balout, H., Boulet, P., E-mail: pascal.boulet@univ-amu.fr, and Record, M.-C.
```*Polycrystalline Mg{sub 2}Si thin films: A theoretical investigation of their electronic transport properties*. United States: N. p., 2015.
Web. doi:10.1016/J.JSSC.2014.12.014.

```
Balout, H., Boulet, P., E-mail: pascal.boulet@univ-amu.fr, & Record, M.-C.
```*Polycrystalline Mg{sub 2}Si thin films: A theoretical investigation of their electronic transport properties*. United States. doi:10.1016/J.JSSC.2014.12.014.

```
Balout, H., Boulet, P., E-mail: pascal.boulet@univ-amu.fr, and Record, M.-C. Fri .
"Polycrystalline Mg{sub 2}Si thin films: A theoretical investigation of their electronic transport properties". United States. doi:10.1016/J.JSSC.2014.12.014.
```

```
@article{osti_22475591,
```

title = {Polycrystalline Mg{sub 2}Si thin films: A theoretical investigation of their electronic transport properties},

author = {Balout, H. and Boulet, P., E-mail: pascal.boulet@univ-amu.fr and Record, M.-C.},

abstractNote = {The electronic structures and thermoelectric properties of a polycrystalline Mg{sub 2}Si thin film have been investigated by first-principle density-functional theory (DFT) and Boltzmann transport theory calculations within the constant-relaxation time approximation. The polycrystalline thin film has been simulated by assembling three types of slabs each having the orientation (001), (110) or (111) with a thickness of about 18 Å. The effect of applying the relaxation procedure to the thin film induces disorder in the structure that has been ascertained by calculating radial distribution functions. For the calculations of the thermoelectric properties, the energy gap has been fixed at the experimental value of 0.74 eV. The thermoelectric properties, namely the Seebeck coefficient, the electrical conductivity and the power factor, have been determined at three temperatures of 350 K, 600 K and 900 K with respect to both the energy levels and the p-type and n-type doping levels. The best Seebeck coefficient is obtained at 350 K: the S{sub yy} component of the tensor amounts to about ±1000 μV K{sup −1}, depending on the type of charge carriers. However, the electrical conductivity is much too small which results in low values of the figure of merit ZT. Structure–property relationship correlations based on directional radial distribution functions allow us to tentatively draw some explanations regarding the anisotropy of the electrical conductivity. Finally, the low ZT values obtained for the polycrystalline Mg{sub 2}Si thin film are paralleled with those recently reported in the literature for bulk chalcogenide glasses. - Graphical abstract: Structure of the polycrystalline thin film of Mg{sub 2}Si. - Author-Highlights: • Polycrystalline Mg{sub 2}Si film has been modelled by DFT approach. • Thermoelectric properties have been evaluated by semi-classical Boltzmann theory. • The structure was found to be slightly disordered after relaxation. • The highest value of Seebeck coefficient reaches −1000 μV/K at 350 K. • The ZT value is estimated between 0.0175 at 350 K and 0.2 at 900 K.},

doi = {10.1016/J.JSSC.2014.12.014},

journal = {Journal of Solid State Chemistry},

issn = {0022-4596},

number = ,

volume = 225,

place = {United States},

year = {2015},

month = {5}

}