First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites

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

“…Theoretical calculations and computer simulations can complement experimental methods and have revealed new insights into medium-range order and dynamic changes in the local structure. 46 To understand the relationship between the structural disorder in complex clusters with an intermediate-range interaction (interaction between two clusters) and the resulting electronic defects that are generated, a detailed theoretical study was made of the electronic structure of the ordered o-ZnS model and of the disordered d-ZnS periodic models. To appreciate the differences in the electronic structure, it is important to make reference to quantities such as the band structures and density of states (DOS), which can be compared to each other independent of the crystalline space group.…”

Structural disorder-dependent upconversion in Er3+/Yb3+-doped calcium titanate

“…The samples, which were prepared by the polymeric precursor method, initially showed high structural disorder. Several reports in the literature describe the favorable conditions for PL emission in materials possessing a degree of order-disorder [22][23][24]27]. The system cannot be fully disordered owing to a minimal order in its structure, i.e., the system has an orderdisorder rate that favors the phenomenon of PL.…”

“…Localized states can exist in materials if the structure contains a certain number of oxygen vacancies, impurities, and/or tilts, i.e., structural disorder. Such structural disorder is important for the formation of electron-hole pairs and for their final recombination [18][19][20][21][22][23][24].…”

A Comparison of Different A-, A-B-, and B-Site Incorporated in (Ba0.5Sr0.5)TiO3 on Photocatalytic Application

“…The electron can be absorbed and reacted with oxygen molecule by reduction process in conduction band, while the hole can be oxidized with water and the other products via the oxidation process in valence band. Recently, the optical property such as photoluminescence (PL) has attentively demonstrated defect structures of perovskite [9][10][11][12]. Moreover, PL spectra can also determine a possible mechanism of radiative transition within band gap energy [13,14].…”