NDLI: Mg-Vacancy-Induced Semiconducting Properties in Mg$_{2}$Si$_{1–x }$Sb$_{x}$ from Electronic Structure Calculations

Content Provider	Springer Nature Link
Author	Tobola, Janusz Kaprzyk, Stanislaw Scherrer, Hubert
Copyright Year	2009
Abstract	We present electronic structure calculations of ordered Mg$_{2}$Si as well as disordered Mg$_{2}$Si$_{1−x }$Sb$_{x}$ and Mg$_{2−δ }$Si$_{1−x }$Sb$_{x}$ systems, carried out by the Korringa–Kohn–Rostoker method with the coherent potential approximation (KKR-CPA). The computed densities of states (DOS) clearly show that a vacancy on the Mg site behaves as a double hole donor. Such electronic structure behavior together with n-type doping by antimony leads to electron–hole compensation. Consequently, the semiconductor–metal crossover expected in Mg$_{2}$Si$_{1−x }$Sb$_{x}$ due to the Fermi level shift into conduction states is not observed when important vacancy defects appear on the Mg site. Conversely, the Fermi level remains inside the energy gap if the antimony concentration is twice the vacancy concentration. The possible origin of vacancy formation in Mg$_{2}$Si$_{1−x }$Sb$_{x}$ is discussed based on the formation energy calculations as well as DOS features. Our KKR-CPA results well support recent electron transport properties measurements.
Starting Page	2064
Ending Page	2069
Page Count	6
File Format	PDF
ISSN	03615235
Journal	Journal of Electronic Materials
Volume Number	39
Issue Number	9
e-ISSN	1543186X
Language	English
Publisher	Springer US
Publisher Date	2009-12-04
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Magnesium silicide electronic structure thermoelectric properties vacancy defects Solid State Physics Electronics and Microelectronics, Instrumentation Characterization and Evaluation of Materials Optical and Electronic Materials
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Electronic, Optical and Magnetic Materials Condensed Matter Physics Electrical and Electronic Engineering

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