Date of Award


Degree Name

Doctor of Philosophy


Electrical and Computer Engineering

First Advisor

Ahmed, Shaikh


Multiscale computational simulations are performed to investigate how electronic structure and optical absorption characteristics of recently reported nanostructured III-nitride core-shell MQW solar cells are governed by an intricate coupling of size-quantization, atomicity, and built-in structural and polarization fields. The core computational framework, as available in our in-house QuADS 3-D simulator, is divided into four coupled phases: 1) Geometry construction for the wurtzite lattice having hexagonal crystal symmetry and non-conventional crystal orientations; 2) Structural relaxation and calculation of atomistic strain distributions using the VFF Keating molecular-mechanics model, which employs a conjugate gradient energy minimization scheme; 3) Obtaining the induced polarization and internal potential distributions using a 3-D atomistic Poisson solver; 4) Computing the single-particle electronic structure and optical transition rates using a 10- band sp3 s*-spin tight-binding framework; and 5) Using a TCAD toolkit, study the carrier transport and obtain the device terminal characteristics. Special care was taken in incorporating the nonpolar m-plane crystallographic orientation within the simulator via appropriate lattice vectors, rotational matrices, neighboring atom co-ordinates and sp3-hybridized passivation scheme. Numerical calculations of electronic structure properties are generally based on non-primitive rectangular unit cell. The rectangular geometry approximation is still valid and can be considered even in the presence of strain in nanostructures such as quantum wells, nanowires, and even in self-assembled quantum dots with varying composition. With this approximation, atoms are grouped into traditional unit cells resulting in simpler analysis and better storage scheme, which results in more dynamic and easily debugged algorithms. Note that the contribution of the second-order piezoelectric polarization is small in the nonpolar m-plane structure (as compared to the polar c-plane counterpart) and was neglected in this study. Besides, the spontaneous polarization is non-existent in m-plane structure. The polarization fields are incorporated in the Hamiltonian as an external potential within a non-self-consistent approximation. From the simulations, it is found that, even without the inclusion of any internal fields, the crystal symmetry is lowered compared to ideal geometries, which is due mainly to the fundamental atomicity and interface discontinuities. However, with the inclusion of internal polarization fields, although the symmetry is lowered further, the m-plane structure exhibits a stronger overlap and localization of the wavefunctions, as compared to the c-plane counterpart. Importantly, strain, in the m-plane structure, causes a larger splitting of the topmost valence band and the interband transition probability involving the 4th valence band was found to be highest. Overall, the m-plane structure offers higher spontaneous emission rate and internal quantum efficiency (IQE) as well as an improved fill-factor.

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