Optical properties of the filled tetrahedral semiconductors LiZnX (X=N, P, and As) Original Research Article

We present first principles calculations of the electronic and the optical properties of the filled tetrahedral compounds LiZnN, LiZnP, and LiZnAs performed with the full potential linearized augmented plane wave method within the local density approximation. The origin of the small gap of LiZnN is attributed to the strong p–d coupling in this compound. The assignments of the structures in the optical spectra and band structure transitions are discussed in detail. The predicted values of the dielectric constants for LiZnP and LiZnAs are close to those of the binary compounds GaP and GaAs, respectively.