Kl. Heng et al., Prediction of semiconductor material properties by the properties of theirconstituent chemical elements, CHEM MATER, 12(6), 2000, pp. 1648-1653
We demonstrate that it is possible to predict the semiconductor material pr
operties, like lattice constant and band gap energy, from their chemical st
oichiometries and fundamental element properties of the constituents. We us
e a correlation technique to show that band gap energy is strongly correlat
ed to electronegativity and pseudopotential radii whereas the lattice const
ant is strongly correlated to melting temperature and atomic number. Predic
tion of band gap energy and lattice constant of some III-V and II-VI semico
nductors is made on the basis of the developed correlation model. The techn
ique can also be applied to predict bulk properties of ternary or quaternar
y semiconductors.