Electronic and optical properties of ZnSc2S4 and CdSc2S4 cubic spinels by the modified Becke–Johnson density functional

• Some physical properties of ZnCd2S4 and ZnCd2S4 have been predicted for the first time.
• The herein investigated compounds are semiconductor with a direct band gap energy.
• The mBJ method is superior for estimating band gap.
• The origin of the peaks and structures in the optical spectra is determined.

Structural, electronic and optical properties of the ZnSc2S4 and CdSc2S4 cubic spinels have been investigated by means of the full-potential (linearized) augmented plane wave plus local orbitals based on density functional theory. The exchange-correlation potential is treated by the GGA–PBEsol [J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100 (2008) 136406] and the recently proposed modified Becke–Johnson potential approximation (mBJ) [F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 226401], which successfully corrects the band-gap problem found with GGA for a wide range of materials. The obtained structural parameters are in good agreement with the available experimental data. This gives support for the predict properties for ZnSc2S4 and CdSc2S4. The band structures reveal that both compounds are semiconductor with a direct gap. The obtained gap values show that mBJ is superior for estimating band gap energy. We have calculated the electron and hole effective masses in different directions. The density of states has been analyzed. Based on our electronic structure obtained using the mBJ method we have calculated various optical properties, including the complex dielectric function ɛ(ω), complex index of refraction n(ω), reflectivity coefficient R(ω), absorption coefficient α(ω) and electron energy-loss function L(ω) as functions of the photon energy. We find that the values of zero-frequency limit ɛ1(0) increase with decreasing the energy band gap in agreement with the Penn model. The origin of the peaks and structures in the optical spectra is determined in terms of the calculated energy band structures.

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