Band structure calculation of the wurtzite phase material, ternary alloy, InxGa1-xN

Nowadays, binary compounds such as GaN, AlN, InN and ternary alloys such as InAlN, AlGaN, InGaN are very important. These semiconductor materials are always being searched to improve the technology of electronics and its related industry and high quality electronic devices are produced. This thesis aims electronic and structural characteristics of III-V compounds. Firstly, general knowledge about crystal structure was given. After this, electronic structure calculation methods which are used to obtain energy-band structure of crystal solids are considered. In this thesis, Density Functional Theory (DFT) was used from these methods. At the ¯rst section of this thesis, zincblende and wurtzite structure of GaN and InN binary compounds were searched and obtained their structural characteristics. Using determined structural parameters, energy-band diagrams were plotted for GaN and InN binary compounds. In this calculations, PWscf program set which depends on DFT, plane waves and pseudopotentials and one of the basic components of espresso were used. At the second section of this thesis, electronic and structural characteristics of wurtzite InxGa1-xN alloy were obtained. The energy-band width of per x composition of In element were obtained by using the energy-band widths of GaN and InN. In the last section, results were compared with empirical results and previous works. Key Words: Semiconductors, zincblende and wurtzite structures, III-nitride alloys, Density Funtional Theory, Vegard's law.