README.md

SnS-SnSe-ZT

Overview

This example analyses a ZT calculation on p- and n-type Pnma SnS and SnSe.

Scripts

This example contains the following example scripts:

1. elec_n_plot.py

This script plots a comparison of the electrical conductivity σ, Seebeck coefficient S, power factor S²σ (PF) and electrical thermal conductivity κ_el of p- and n-type Pnma SnS and SnSe as a function of doping level n at a fixed T = 700 K.

2. elec_t_plot.py

This script plots a comparison of the σ, S, S²σ and κ_el of p- and n-type Pnma SnS and SnSe as a function of temperature at a fixed n = 4 × 10¹⁹ cm^-3.

3. zt_plot.py

This script plots a comparison of the ZT of p- and n-type Pnma SnS and SnSe as a function of doping level n and temperature T.

4. zt_max_yaml.py

This script uses the analysis tools in zt_calc_workflow to extract the maximum ZT_max at temperatures around the Pnma -> Cmcm transition T and writes the data to a YAML file.

- system: SnSe-Pnma
  carrier_type: p
  carrier_conc: 4e+19
  temp: 800.0
  sigma:
    xx: 595.042695
    yy: 364.83101600000003
    zz: 196.965215
    ave: 385.613008
  ...
  zt:
    xx: 0.8278741115290847
    yy: 2.8298428483414524
    zz: 2.745564301262727
    ave: 2.2751622078279023

References

1. J. M. Skelton, "Approximate models for the lattice thermal conductivity of alloy thermoelectrics", J. Mater. Chem. C 9 (35), 11772 (2021), DOI: 10.1039/D1TC02026A

2. J. M. Flitcroft, I. Pallikara and J. M. Skelton, "Thermoelectric Properties of Pnma and Rocksalt SnS and SnSe", Solids 3 (1), 155-176 (2022), DOI: 10.3390/solids3010011

3. M. Zhang, J. Flictroft, S. Guillemot and J. Skelton, "Thermoelectric properties of Pnma and R3m GeS and GeSe" J. Mater. Chem. C 11 (42), 14833 (2023), DOI: 10.1039/D3TC02938G