Overlap energy role investigation on location of π and π* electronic bands in α-graphyne

Abstract

Abstract Graphyne with outstanding properties is a promising material in technological applications such as sensors and optoelectronic devices. In this study, relaxation effect in the form of overlap energy variation on π and π* bands location of α-graphyne is investigated. Overlap energy can be controlled by external parameters such as stress and applied electric field. The Eigen values of band energy for eight possible cases based on the tight-binding model is calculated and the intertwined effect of single and double bonds energies as an overlap energy parameter is discussed. Moreover, a comparative study is done through tight-binding model and density functional theory method, which supports the accuracy of the presented model. The remarkable properties of α-graphyne mentioned in this research and obtained results bring new hopes for using of this material in nanoelectronics and optoelectronics applications.