nextnano: General Purpose 3-D Simulations

TLDR

nextnano is a semiconductor nanodevice simulation tool that predicts electronic and optical properties of nanostructures and requires a solid grasp of quantum mechanics. The paper presents nextnano as a robust, generic framework for modeling nanosized semiconductor heterostructure devices, illustrated with four application examples in quantum computation, nanoelectronics, and optoelectronics. nextnano handles realistic 1‑to‑3D geometries of arbitrary material combinations, solving self‑consistent Schrödinger‑Poisson‑current equations with exchange‑correlation.

Abstract

nextnano is a semiconductor nanodevice simulation tool that has been developed for predicting and understanding a wide range of electronic and optical properties of semiconductor nanostructures. The underlying idea is to provide a robust and generic framework for modeling device applications in the field of nanosized semiconductor heterostructures. The simulator deals with realistic geometries and almost any relevant combination of materials in one, two, and three spatial dimensions. It focuses on an accurate and reliable treatment of quantum mechanical effects and provides a self-consistent solution of the Schrodinger, Poisson, and current equations. Exchange-correlation effects are taken into account in terms of the local density scheme. The electronic structure is represented within the single-band or multiband kldrp envelope function approximation, including strain. The code is not intended to be a ldquoblack boxrdquo tool. It requires a good understanding of quantum mechanics. The input language provides a number of tools that simplify setting up device geometry or running repetitive tasks. In this paper, we present a brief overview of nextnano and present four examples that demonstrate the wide range of possible applications for this software in the fields of solid-state quantum computation, nanoelectronics, and optoelectronics, namely, 1) a realization of a qubit based on coupled quantum wires in a magnetic field, 2) and 3) carrier transport in two different nano-MOSFET devices, and 4) a quantum cascade laser.