1. Modelling of Heterostructures for Low Dimensional Devices

Advancement in the theoretical understanding and experimental development of the science and technology of low dimensional electronic and optical devices requires qualitatively reliable and quantitatively precise theoretical modelling of the structural, electronic and optical properties of semiconducting materials and their heterostructures to predict their potential profiles. In this chapter, we review the calculation techniques of electronic band structures of III–V and II–VI compounds and their heterostructures. We focus on the semiempirical tight binding theory (with sp³, sp³s^*, sp³d⁵s^* and sp³d⁵ orbital sets) and density functional theory (DFT), which, in turn, employs the modified Becke-Johnson exchange-correlation potential with a local density approximation (DFT-MBJLDA). We conclude that the density functional theory and semiempirical tight binding theory can easily be employed in relation to charge transport in heterostructure devices as well as in the accurate design and simulation of low dimensional semiconductor electronic and optical devices.