Electronic structure and optical properties of ZnX (X=O, S, Se, Te)

Abstract

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of the optical spectra have been performed for the energy range 0-20 eV, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers--Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.

arXiv comment17 pages, 10 figures

References in corpus (9)

• Linear-response theory and lattice dynamics: a muffin-tin orbital approach
• Implementation of the Projector Augmented Wave LDA+U Method: Application to the Electronic Structure of NiO
• Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
• All-electron GW calculation based on the LAPW method: application to wurtzite ZnO
• Calculated spin-orbit splitting of all diamond-like and zinc-blende semiconductors: Effects of p1/2 local orbitals and chemical trends
• Electronic structure, structural and optical properties of thermally evaporated CdTe thin films
• Coulomb correlation effects in zinc monochalcogenides
• All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and $d$-band Position
• Electronic structure and band parameters for ZnX (X = O, S, Se, Te)

Cited by in corpus (5)

• Electronic conduction properties of indium tin oxide: single-particle and many-body transport
• Magnetism in Cr-doped ZnS: Density-functional theory studies
• Hubbard-$U$ corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS, TiO${}_2$, and NiO
• Non-equilibrium BN-ZnO: Optical properties and excitonic effects from first principles
• Excitonic effect on two-photon absorption of two-dimensional semiconductors: Theory and applications to MoS2 and WS2 monolayers