Issue 44, 2015

A supercell approach to the doping effect on the thermoelectric properties of SnSe

Abstract

We study the thermoelectric properties of tin selenide (SnSe) by using first-principles calculations coupled with the Boltzmann transport theory. A recent experimental study showed that SnSe gives an unprecedented thermoelectric figure of merit ZT of 2.6 ± 0.3 in the high-temperature (>750 K) phase, while ZT in the low-temperature phase (<750 K) is much smaller than that of the high-temperature phase. Here we explore the possibility of increasing ZT in the low-temperature regime by carrier doping. For this purpose, we adopt a supercell approach to model the doped systems. We first examine the validity of the conventional rigid-band approximation (RBA), and then investigate the thermoelectric properties of Ag or Bi doped SnSe as p- or n-type doped materials using our supercell method. We found that both types of doping improve ZT and/or the power factor of the low-temperature phase SnSe, but only after the adjustment of the appropriate doping level is achieved.

Graphical abstract: A supercell approach to the doping effect on the thermoelectric properties of SnSe

Article information

Article type
Paper
Submitted
28 Aug 2015
Accepted
09 Oct 2015
First published
12 Oct 2015

Phys. Chem. Chem. Phys., 2015,17, 29647-29654

Author version available

A supercell approach to the doping effect on the thermoelectric properties of SnSe

Y. Suzuki and H. Nakamura, Phys. Chem. Chem. Phys., 2015, 17, 29647 DOI: 10.1039/C5CP05151G

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