Charge transport through interfaces: a tight-binding toy model and its implications

Abstract: With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not respect underlying symmetries of the electronic structure. As an alternative approach we propose a method which is motivated by the matching of wave functions in continuous-space quantum mechanics. We show that this method obeys the required symmetries and can be applied in simple band to band transitions. Extension to multiple interfaces and to more sophisticated TB models is discussed.