Atomistic Models of Amorphous Semiconductors

Crystalline silicon is probably the best studied material, widely used by the semiconductor industry. The subject of this thesis is an intriguing form of this element namely amorphous silicon. It can contain a varying amount of hydrogen and is denoted as a-Si:H. It completely lacks the neat long range order of the crystal, yet its structure is not random. Almost all silicon atoms have four neighbors and the average bond angle is identical to the tetrahedral angle in the crystal. Order is thus preserved over several bond lengths. The motivations to study a-Si:H are two-fold. Firstly some of its properties are different from the crystalline form and we do not understand them completely. For example, the electronic properties degrade after exposure to intense light, but can be recovered reversibly by heat treatment. The microscopic process of this is not known. Secondly, research on a-Si:H is motivated by its applications. These are mostly large area devices such as liquid crystal displays and solar cells. The latter are in use already today, the former are waiting to be widely used in future. Amorphous semiconductors can be deposited over large areas from vapor. On the other hand, the size of c-Si devices is limited by the much smaller size of the wafers. The production of a-Si:H is also cheaper and consumes less energy. Unlike its crystalline counterpart a-Si:H has a direct band gap, leading to an increased light absorption. Consequently, a-Si:H solar cells are ~ 1000 times thinner than c-Si cells, resembling more a foil than a semiconductor device. The methods used in the thesis are computational, largely relying on algorithms and powerful computers. The structural models are atomistic, where the interaction between electrons and nuclei is treated on the level of Density Functional Theory. This is a first-principles methods, meaning that it does not use any adjustable parameters. The chemical bonding, even of complex structures is described accurately. Calculation o
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Electrical Engineering, Mathematics and Computer Science