**Optimized thermoelectric performance of Bi2Te3 nanowires**

HY Lv and HJ Liu and J Shi and XF Tang and C Uher, JOURNAL OF MATERIALS CHEMISTRY A, 1, 6831-6838 (2013).

DOI: 10.1039/c3ta10804j

The structural and electronic properties of a series of stoichiometric
Bi2Te3 nanowires with two growth orientations **110** and **210** are
studied by using density functional calculations. Our results indicate
that the nanowires with **110** orientation are energetically more
favorable than those with **210** orientation. All the investigated Bi2Te3
nanowires are found to be semiconducting and the band gaps of **110**
nanowires monotonically increase with the decreasing cross-sectional
width. For the **210** orientation, however, the band gaps exhibit an
interesting width-dependent even-odd oscillation behavior. The
electronic transport properties of these nanowires are then evaluated by
using the semiclassical Boltzmann theory with the relaxation time
approximation. For the phonon transport, the lattice thermal
conductivity is predicted by using the non-equilibrium molecule dynamics
simulations. Our theoretical calculations suggest that the
thermoelectric performance of Bi2Te3 nanowires can be optimized at
appropriate carrier concentration with particular orientation and cross-
sectional size. The figure of merit (ZT value) can reach as high as 2.3
at 300 K and 2.5 at 350 K for the **210** nanowire with the width N = 5.

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