First-principles Study Of The Different Elements Doping In ZnS System

II-VI group chalcogenide semiconductor have attracted extensive attention because of itspotential applications in other areas of the photoconductor, fluorescent material, manufacture of opticaldetectors and manufacturing a photovoltaic device and so on. With the rapid development of science andtechnology, the demand for semiconductor materials gradually increased, the special nature of itsapplication requirements have gradually improved. ZnS is a new multifunctional of II-VI wide bandgapsemiconductor material with energy gap of3.68eV. There are two different structures (blende andwurtzite). Since ZnS has a thermal infrared transparency, good electroluminescent phosphor function andeffect, it become a hot spot about research and development at home and abroad in recent years. Its mainapplication in many fields of infrared detectors, photoelectric light-emitting devices, solar cells and lasers.However, in order to improve the limitations and shortcomings of pure ZnS material. Doped ZnSappropriate elements for improved optical performance and structural performance to adapt to differentactual needs, so that in the field of optical, electrical, magnetic, and so has great potential. In order to fullygrasp the properties of doped ZnS semiconductors, we use first-principles density functional theory basedon doped ZnS and different situations lattice structure, electrical properties, optical and magnetic propertiesof a comparative study.The paper includes the following five parts. Structure and basic research status and the nature andsignificance of the first chapter introduces the ZnS. The second chapter introduces the research articlesused by the theoretical basis and computational tools doped ZnS. The third chapter, the main transitionmetal TM (V, Cr, Mn)-doped ZnS lattice structure, electronic structure (band and density of states), opticalproperties (dielectric function, absorption coefficient spectrum, spectrum refraction, reflection spectra andenergy loss spectroscopy) and magnetic studies were discussed in detail. The fourth chapter, detailedanalysis the electronic structure, optical properties of the different Cd, Se lattice structure andconcentration in Zn1-xCdxS and ZnS1-ySeycompounds. The fifth chapter, it’s the conclusions of thisarticle and the prospect of future.Through research and analysis, we obtain that for transition metal doped in ZnS system, the lattice constant become smaller. And the spin-up and spin-down occurs asymmetry, appears semi-metallicin the electronic states near the Fermi level density.This is mainly because the density of states near theFermi level is mainly composed of a transition metal3d electron orbital contributions, and the opticalspectrum systems doping system large changes in the low energy region. For Zn1-xCdxS and ZnS1-ySeycompound, both compounds bandgap increases with the Cd and Se concentration descending, edge of theabsorption spectrum gradually move to a lower energy level direction. These findings indicate that thesecompounds in the visible to ultraviolet range has a strong absorption capacity.