Seminarium Fizyki Ciała Stałego

As long as semiconductors are fundamental materials for high technologies, their engineering has become indispensable. Engineering means not only formation but also tuning the properties, which is a subject of extended worldwide research. The role of ‘ab initio’ computational methods based on Density Functional Theory (DFT) cannot be overvalued. They not only provide theoretical evidence which helps to interpret experimental results but also, due to their ‘ab initio’ character, the properties of materials can be predicted with high credibility. The examples of extended, systematic studies of the whole groups of materials will be presented, focusing on various ways of the properties modification, like alloying (within group IV materials), alternative crystal structures (group III-V in wurtzite structure), or strains (group IV). It will be also shown how the DFT may be used in device modelling, via providing a reference for adjusting the parameters of simpler methods, like kp. Chosen examples of DFT calculations referred to optical measurements done within the Department of Semiconductor Materials Engineering, at Wroclaw University of Science and Technology will be presented.