Akademik Veri Yönetim Sistemi
PROGRESS IN NANOSCALE AND LOW-DIMENSIONAL MATERIALS AND DEVICES, cilt.144, ss.1-63, 2022 (SCI-Expanded)
Advancement in 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 semiempirical tight binding and density functional theories of the modelling of electronic properties of III-V and II-VI binary/binary and ternary/binary compound semiconductor in low dimensional heterostructures. We also discuss the use of finite difference technique for modelling of electronic structure of two-dimensional quantum wells, one dimensional cylindrical nanowires and zero-dimensional spherical quantum dots. We focus on the semiempirical tight binding theory (with sp(3), sp(3)s* and sp(3)d(5)s* orbital sets) and density functional theory (DFT) based on modified Becke-Johnson exchange-correlation potentialwith a local density approximation (DFT-MBJLDA). We conclude that the NN sp(3)d(5) TB model gives much more physical insight than the (2NN) sp(3)s* TB model, making use of the fictitious s* state unnecessary in band structure calculations This is essential in the physically realistic and numerically accurate prediction of the device performance in technologically important bipolar and unipolar heterostructure devices that can proceed relatively independently of experiment. The semiempirical tight binding and density functional theories can be easily implemented in the charge transport in heterostructure devices and accurate design and simulation of low dimensional semiconductor devices for electronic and optical components in integrated circuits.