ZT-Calc-Workflow

Overview

ZT-Calc-Workflow is a Python package and a set of example scripts implementing a workflow for ab initio calculation of the thermoelectric figure of merit ZT.

Examples

Examples can be found in the example folder.

1. κ_latt of Pnma SnS and SnSe

An analysis of the lattice thermal conductivity, κ_latt, of Pnma SnS and SnSe. For further information, see the README file here.

2. ZT of Pnma SnS and SnSe

A ZT calculation on p- and n-type Pnma SnS and SnSe. For further information, see the README file here.

3. Comparing calculations on Bi₂SeO₂ to experimental measurements

A comparison of the calculated electrical conductivity σ and Seebeck coefficient S of n-type Bi₂SeO₂ to experimental data. For further information, see the README file here.

Contributors

The zt_calc_workflow package and examples includes hard work from a number of contributors. This list includes (not exhaustive!): Dr J. M. Skelton, Dr J. M. Flitcroft, Dr I. Pallikara, S. Guillemot, A. Z. Khan and M. Zhang.

Papers using this workflow

1. 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

2. 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

3. A. Z. Khan, J. M. Flitcroft and J. M. Skelton "First-principles modelling of the thermoelectric properties of n-type CaTiO₃, SrTiO₃ and BaTiO₃" Mater. Adv. 5 (2), 652 (2024), DOI: 10.1039/D3MA00624G

4. J. M. Flitcroft, A. Althubiani and J. M. Skelton, "Thermoelectric properties of the bismuth oxychalcogenides Bi₂SO₂, Bi₂SeO₂ and Bi₂TeO₂", J. Phys.: Energy 6 (2), 025011 (2024), DOI: 10.1088/2515-7655/ad2afd