Prediction of semiconductor material properties by the properties of their constituent chemical elements

Abstract

We demonstrate that it is possible to predict the semiconductor material properties, like lattice constant and band gap energy, from their chemical stoichiometries and fundamental element properties of the constituents. We use a correlation technique to show that band gap energy is strongly correlated to electronegativity and pseudopotential radii whereas the lattice constant is strongly correlated to melting temperature and atomic number. Prediction of band gap energy and lattice constant of some III-V and II-VI semiconductors is made on the basis of the developed correlation model. The technique can also be applied to predict bulk properties of ternary or quaternary semiconductors.