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Density of States Effective Mass for p-Type Mg2Si–Mg2Sn Solid Solutions: Comparison between Experiments and First-Principles Calculations

de Boor, Johannes and Berche, A. and Jund, P. (2020) Density of States Effective Mass for p-Type Mg2Si–Mg2Sn Solid Solutions: Comparison between Experiments and First-Principles Calculations. Journal of Physical Chemistry C, 124 (28). ACS Publications. doi: 10.1021/acs.jpcc.0c03105. ISSN 1932-7447.

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Abstract

Tailoring and further optimization of thermoelectric materials requires detailed knowledge and understanding of the thermal and electrical transport in these materials. One crucial parameter is the density of states effective mass, which governs both the electrical conductivity as well as the Seebeck coefficient. We investigate the density of states effective mass for magnesium silicide, magnesium stannide and their solid solutions using experimental data as well as Density Functional Theory in a Generalized Gradient Approach; for the solid solutions, the Special Quasi-Random Structures approach is employed. Extracting the effective mass directly from the calculated densities of states we can show an approximatively linear decrease from Mg2Si to Mg2Sn and consistency with respect to the chosen cell size. The experimental data, obtained assuming a single parabolic band model, shows good agreement with the calculated data for Mg2Sn and Sn-rich solid solutions, but a clear difference at the Si-rich side. The lower effective mass for the Sn-rich solid solutions indicates that the electronic properties are expected to be superior to those of Si-rich solid solutions as long as minority carrier effects can be neglected.

Item URL in elib:https://elib.dlr.de/137153/
Document Type:Article
Title:Density of States Effective Mass for p-Type Mg2Si–Mg2Sn Solid Solutions: Comparison between Experiments and First-Principles Calculations
Authors:
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
de Boor, Johannesinstitute of materials research, german aerospace center, 51147 köln, germanyhttps://orcid.org/0000-0002-1868-3167
Berche, A.ICGM-University Montpellier, UMR-CNRS 5253, Pl. E. Bataillon CC1506, 34095, Montpellier, FranceUNSPECIFIED
Jund, P.ICGM-University Montpellier, UMR-CNRS 5253, Pl. E. Bataillon CC1506, 34095, Montpellier, FranceUNSPECIFIED
Date:19 June 2020
Journal or Publication Title:Journal of Physical Chemistry C
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:124
DOI :10.1021/acs.jpcc.0c03105
Publisher:ACS Publications
ISSN:1932-7447
Status:Published
Keywords:Density of states, Effective mass, Mg2Si–Mg2Sn solid solutions, First-principles calculations
HGF - Research field:Energy
HGF - Program:Storage and Cross-linked Infrastructures
HGF - Program Themes:Thermal Energy Storage
DLR - Research area:Energy
DLR - Program:E SP - Energy Storage
DLR - Research theme (Project):E - Thermochemical Processes (Storage) (old)
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Research > Thermoelectric Materials and Systems
Deposited By: Frank, Adina
Deposited On:06 Nov 2020 10:22
Last Modified:06 Nov 2020 10:22

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