Connecting atomistic and continuum models for (In,Ga)N quantum wells: From tight-binding energy landscapes to electronic structure and carrier transport

Abstract

We present a multi-scale framework for calculating electronic and transport properties of nitride-based devices. Here, an atomistic tight-binding model is connected with continuum-based electronic structure and transport models. In a first step, the electronic structure of (In,Ga)N quantum wells is analyzed and compared between atomistic and continuum-based approaches, showing that even though the two models operate on the same energy landscape, the obtained results differ noticeably; we briefly discuss approaches to improve the agreement between the two methods. Equipped with this information, uni-polar carrier transport is investigated. Our calculations reveal that both random alloy fluctuations and quantum corrections significantly impact the transport, consistent with previous literature results.