Overview

qe-to-tcad is an automated bridge from Quantum ESPRESSO to TCAD-ready material data. It extracts optical and dielectric properties and executes simple 1D device checks in DEVSIM, streamlining DFT-to-device simulation workflows.

Installation

Install via pip with TCAD dependencies:

pip install --upgrade 'qe-to-tcad[tcad]'

Requirements

Python 3.10+
Quantum ESPRESSO (pw.x, optionally epsilon.x) and MPI on the host
Materials Project API Key (MP_API_KEY, 32 characters)

Quick Start

mkdir -p ~/qe_runs && cd ~/qe_runs

qe-bridge SiGe # Fetch structure, run DFT workflow, write JSON

qe-plot SiGe # Generate dielectric dispersion figures

qe-tcad SiGe diode # Run 1D diode validation with DEVSIM

Core Commands

Command	Role
qe-bridge	Fetch structure, run DFT workflow, write JSON for TCAD
qe-plot	Dielectric dispersion figures (requires epsilon output)
qe-tcad	1D diode / transistor / sensor validation (DEVSIM)

Epsilon Calculation Modes

Dielectric / optical phase (epsilon.x) is resource-intensive. Choose your strategy:

qe-bridge SiGe --epsilon ask # Default: Ask MP ε₀, prompt, or fall back to empiric

qe-bridge SiGe --epsilon empiric # Skip epsilon.x calculations, use empirical tables

qe-bridge SiGe --epsilon compute # Force compute epsilon.x (expensive)

qe-bridge SiGe --epsilon mp # Fetch dielectric constant from Materials Project

Docker Integration

An all-in-one Docker image is available under lauryneelv/qe-to-tcad:0.2.6. It includes Quantum ESPRESSO, DEVSIM, and all required command tools:

export MP_API_KEY="your_32_char_key"
mkdir -p ~/qe_runs && cd ~/qe_runs

docker run --rm -e MP_API_KEY -v "$PWD:/data" -w /data \
  lauryneelv/qe-to-tcad:0.2.6 SiGe

Typical Outputs

📂 parsed_data/: Contains TCAD-ready JSON files including dielectric constants and sources
📂 epsilon_out/: Raw output from epsilon.x calculations
📂 plots/: PNG figures of dielectric dispersions
📂 tcad_outputs/: DEVSIM validation results and PNGs for diodes or transistors