Experimental and theoretical studies on the enhanced photoluminescence activity of zinc sulfide with a capping agent

Abstract

The photoluminescence (PL) emission from zinc sulfide (ZnS) synthesized by the microwave-assisted solvothermal method in the presence/absence of a capping agent was examined to understand the key role of its PL activity. In addition, we also investigated the electronic structure using a first-principle calculation based on density functional theory (DFT) applied to periodic models at BÁLYP level. Two models were selected to simulate the effects of structural deformation on the electronic structure; the ordered o-ZnS model and the disordered d-ZnS model, dislocating the Zn atom, 0.1 Å , in the z-direction. The PLemission in the visible region showed different peak positions and intensities in capped and uncapped ZnS. The PL emission was linked to distinct distortions in lattices and the emission of two colors, green in the capped and blue in the uncapped, was also examined in the light of favorable structural and electronic conditions. The computational simulations indicate that the electronic behavior can be associated with the new electronic levels above the valence band.

Correlation between structural and electronic order–disorder effects and optical properties in ZnO nanocrystals

“…11,[24][25][26] However, the origin and the inuence of disorder in nanoparticles are still under debate. The term "disorder" can be misleading because it is used to encompass a very large number of different phenomena.…”

Zinc blende versus wurtzite ZnS nanoparticles: control of the phase and optical properties by tetrabutylammonium hydroxide

“…Recently, a microwaveassisted procedure has been developed into an efficient method for the fabrication of nanomaterials, and is becoming very attractive in all areas of synthetic chemistry because it has some advantages over other synthetic methods, 32,33 because the application of microwave irradiation in chemical transformations often results in dramatic rate accelerations, enhanced yields, cleaner reactions [32][33][34][35][36] and improved material quality and size distributions in nanomaterials. [34][35][36][37][38][39][40] Some comprehensive reviews on microwaveassisted syntheses of nanomaterials have been published. 37,41 The mechanism associated with microwave effects in synthesis are not well understood, 38,42,43 and this is an open research field.…”

“…39,[70][71][72][73][74][75][76][77][78] The modifier plays a different role in each type of synthesis, and their effects are not completely understood. The use of a modifier in the chemical synthesis of nanomaterials has been employed to obtain new shapes with different sizes, which promotes the formation of materials with different chemical behaviour.…”

Structural and optical properties of ZnS/MgNb2O6 heterostructures

“…It has been widely used as a precursor in the synthesis of Pb(Mg 1/3 Nb 2/3 )O 3 (PMN) (single-phase) and PMN-PbTiO 3 (PT) solid solutions. The synthesis of zinc sulfide (ZnS) nanoparticles has been the focus of recent scientific research due to their important nonlinear optical properties, luminescence, and other important physical and chemical properties [9][10].…”