Browsing by Subject "III-V compounds"
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Item Theoretical investigation of III-V and metal oxide compounds(2023-05-19) Al-Quaiti, Fatima F.; Demkov, Alexander A.; Henkelman, Graeme; Chelikowsky, James R; Makarov, Dmitrii EInvented in 1947, the transistor quickly became an integral component of electronic devices. An every-increasing demand for more powerful, compact, and versatile electronics has driven research for materials to meet this demand. These materials include large band gap semiconductors with higher breakdown voltages and power capacities and semiconductors that can tolerate high-temperature or physiological environments. The work presented here covers a study on GaN, a wide band gap semiconductor with applications in high-frequency, high-temperature, and high-power electronics. We study the surface properties of the GaN surface under N- and Ga-rich conditions and the interaction of La and Ga ad-atoms with the GaN surface. We found the diffusion of the ad-atoms is directionally dependent and that it is energetically favorable for the La ad-atom to exchange positions with a surface Ga atom and form LaN. Along the same lines as GaN, we investigate the properties of Ga₂O₃, which also has potential in high-power electronics. The last semiconductor we consider is In₂O₃, which has potential for use in highly sensitive sensors. The search for alternative materials for transistors includes insulators with a high dielectric constant, such as La₂O₃. Here, we present a study on the bulk and surface properties of the ground state and metastable phases of Ga₂O₃, In₂O₃, and La₂O₃. Our aim in this study is to better understand the reason behind the appearance of metastable phases and higher energy surface terminations during crystal growth. Another body research focuses on studying designing devices that can replace traditional transistors altogether. One such example is a logic device based on a phase change material (PCM), which possesses stable amorphous and crystalline states which have significant differences in their optical and electronic properties. Here we present a study on Sb and GaSb, two PCMs with great potential for use in the next generation of PCM-based memory devices due to their reduced chemical complexity and low mass density change between the amorphous and crystalline phases. In this study, we investigate the structural and elastic properties of Sb and GaSb and find that phase separation arises in the amorphous phase as the Ga content increases.