Computational design of semiconductor nanostructures for optoelectronic, electronic, and thermoelectric applications

Efficient computational tools are an inherent part of the design of semiconductor nanostructures for desired electronic, thermal, or optical properties. The characteristics of nanostructures are strongly influenced by the properties of the interfaces, such as roughness, surface defects, or adsorbed charges, so a major challenge in predicting the properties of nanostructures lies precisely in capturing the complex interplay between the confined particle states and the surface condition. In this paper, I review some recent successful applications of ensemble Monte Carlo - an efficient and versatile transport simulation technique - to predict the properties and optimize the design of a wide range of realistic semiconductor nanostructures, from quantum cascade lasers to electronic devices and thermoelectrics.