Applied Microscopy

Korean Society of Microscopy (한국현미경학회)
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The Electronic and Thermoelectric Properties of Si1-xVx Alloys from First Principles

  • Received : 2017.06.07
  • Accepted : 2017.08.21
  • Published : 2017.09.30
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Abstract

The effect of temperature and vanadium metal concentration on the electronic and thermoelectric properties of Si in the diamond cubic structure has been investigated using a combination of density functional theory simulations and the semi classical Boltzmann's theory. The BotzTrap code within the constant relaxation time approximation has been used to obtain the Seebeck coefficient and other transport properties of interest for alloys of the structure $Si_{1-x}V_x$, where x is 0, 0.125, 0.25, 0.375, and 0.5. The thermoelectric properties have been extracted for a temperature range of 300 K to 1,000 K. The general trend with V atom substitution for Si causes the Seeback coefficient to increase and the thermal conductivity to decrease for the various alloys. The optimum values are for $Si_5V_3$ and $Si_4V_4$ alloys for charge carrier concentrations of $10^{21}cm^{-3}$ in the mid temperature range of 500~800 K. This is a very desirable effect for a promising thermoelectric and the figure of merit ZT approaches 0.2 at 600 K for the p-type $Si_5V_3$ alloy.

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References

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