kdotpy: $\mathbf{k}\cdot\mathbf{p}$ theory on a lattice for simulating semiconductor band structures

TL;DR

kdotpy is a Python software tool that automates the simulation of semiconductor band structures using $oldsymbol{k}oldsymbol{ extperiodcentered}oldsymbol{p}$ theory, enabling reliable predictions of electronic properties for various materials.

Contribution

It introduces a customizable Python application that automates $oldsymbol{k}oldsymbol{ extperiodcentered}oldsymbol{p}$ band structure simulations on a lattice, simplifying complex calculations for diverse materials.

Findings

Automates band structure calculations with a user-friendly interface.

Capable of predicting transport and optical properties for multiple materials.

Supports a wide range of physical parameters and configurations.

Abstract

The software project kdotpy provides a Python application for simulating electronic band structures of semiconductor devices with $\mathbf{k}\cdot\mathbf{p}$ theory on a lattice. The application implements the widely used Kane model, capable of reliable predictions of transport and optical properties for a large variety of topological and non-topological materials with a zincblende crystal structure. The application automates the tedious steps of simulating band structures. The user inputs the relevant physical parameters on the command line, for example materials and dimensions of the device, magnetic field, and temperature. The program constructs the appropriate matrix Hamiltonian on a discretized lattice of spatial coordinates and diagonalizes it. The physical observables are extracted from the eigenvalues and eigenvectors and saved as output. The program is highly customizable with a large set of configuration options and material parameters.