TEprop2D

Official Resources

• Source Repository: https://github.com/artnugraha/TEprop2D
• License: See repository

Overview

TEprop2D is a lightweight Fortran program to calculate thermoelectric transport properties of 2D materials using outputs produced by Quantum ESPRESSO and EPW. It is designed to compute standard thermoelectric quantities as a function of Fermi level and temperature for 2D systems.

Scientific domain: Thermoelectrics, 2D materials, electronic transport
Target user community: Quantum ESPRESSO / EPW users studying thermoelectric properties of 2D materials

Theoretical Methods

• Semi-classical transport coefficient evaluation from EPW-derived quantities (workflow-defined)

Capabilities (CRITICAL)

• Seebeck coefficient
• Electrical conductivity (workflow-dependent scaling)
• Electronic thermal conductivity (workflow-dependent scaling)
• Thermoelectric power factor and ZT-related quantities (workflow-dependent)
• Directional transport outputs for 2D materials (as implemented)

Inputs & Outputs

• Input formats: Quantum ESPRESSO and EPW outputs required by TEprop2D (see repository README)
• Output data types: Transport coefficients vs Fermi level/temperature; tabulated output files

Interfaces & Ecosystem

• Designed to use Quantum ESPRESSO + EPW as upstream providers of electronic/EP quantities

Limitations & Known Constraints

• Intended for 2D materials workflows; accuracy depends on EPW inputs and convergence.

Verification & Sources

Primary sources:

1. Source repository: https://github.com/artnugraha/TEprop2D

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: PUBLIC