Doctor of Philosophy, Case Western Reserve University, 2021, Physics
The ever-increasing number of applications requiring semiconductor materials at their
core is driving the need to understand certain oxide and nitride materials. In this
thesis, we investigate two of such classes. The first of those is the class of wide
band-gap oxides and includes materials like β-〖Ga〗_2 O_3 and the 〖(〖Al〗_x 〖Ga〗_(1-x))〗_2 O_3 alloy
system. β-〖Ga〗_2 O_3 is the most stable of the five phases in which 〖Ga〗_2 O_3 is found to
exist. With a significantly high experimentally measured band gap of 4.5-4.9 eV, it
is touted to be an excellent material for high-power electronics and UV transparent
optoelectronic applications. Using first-principles calculations, we study this material
and present the electronic band structure calculations using the quasiparticle self-consistent
GW method. Next, we extend this study to the alloy system 〖(〖Al〗_x 〖Ga〗_(1-x))〗_2 O_3
in which 〖Ga〗_2 O_3 is alloyed with an even higher band-gap material, 〖Al〗_2 O_3. We study
the system in both the phases, α and β, present the electronic band structures for
varying compositions of Al ranging from 0% to 100%, and predict the most favorable
composition and phase for such an alloy to exist.
The second class of materials in this thesis is the alloy system formed by the combination
of group III- and II-IV nitrides, GaN and 〖ZnGeN〗_2, respectively. In particular,
we study the vibrational properties of 〖ZnGeGa〗_2 N_4. 〖ZnGeGa〗_2 N_4, at 50% composition,
is an octet-preserving and lowest energy superlattice of half a cell of 〖ZnGeN〗_2 and half
GaN along the b-axis of 〖ZnGeN〗_2 in the 〖Pbn2〗_1 structure. Using Density Functional
perturbation theory implemented in ABINIT, the phonon modes at the zone center,
Γ allow us to calculate longitudinal optical-transverse optical splittings using Born
effective charges. In addition, the IR and Raman spectra along with the phonon
density of states, and the phonon band structure are presented. Lastly, we study the
transition metal (open full item for complete abstract)
Committee: Walter Lambrecht (Advisor)
Subjects: Condensed Matter Physics; Materials Science; Physics