TNL Full Band simulator uses Emperical Pseudopotential method (EPM) to characterize the full electronic band structure on the basis of lattice constant of material / thinfilms. It involves the fitting of the atomic form factors to the experiment. The main feature of Full Energy Band simulator is to analyze the electronic band structures of zinc blende, wurtzite and 2d materials using the plane waves. The form factors adjust in such a way to reproduce the most important band features with accurate prediction. Relevant energy spacings as well as direct and indirect band gaps nature can also be derived from the band structures. The group velocity, electron effective masses, DOS at high symmetry points are obtain using E-k data from Full Energy Band simulator.
The band structure, direct and indirect gap also dependent on the thickness of film, the impact of quantum confinement is also implemented in TNL Full Band simulator. The crystal orientation which play important role in decision of band structure and gap is implemented through miller indices.
The algorithms of TNL Full Band simulator takes into account the hybridization i.e. mixing of orbitals of thin film. The energy of hybrid orbitals in Brillouin zone is entirely different etc. The atomic orbitals of the same energy level mainly take part in hybridization. TNL-FB simulator supports most of the material systems involving mixed orbitals e.g. sp3, sp2, sp, sp3d, sp3d2 and sp3d3 hybridization.
With innovative capabilities of TNL-FB simulator is use to analyze material'selectronic band structure with extraction of several important parameters impossible to extract sophisticted instrument. Electronic full band structure is foundation for accurately prediction of charge carrier transportation.
