Theoretical investigation on the effects of electric field on the electronic structure and spectroscopic properties of Zn6−xCdxS6 clusters as model systems of semiconductor quantum dots

Reduction of CO2 by Photoelectrochemical Process Using Non‐Oxide Two‐Dimensional Nanomaterials – A Review

“…[171] The 2D-nanocatalyst synthesis could be improved by using computational chemistry. [173] This helps to understand the electronic structure and catalytic properties of the semiconductor, as well as the influence of the experimental conditions on the structural, vibrational, optical, and electronic properties of the material. [173][174][175] Additionally, the use of artificial intelligence and internet of things (IoTs) can help in the materials' synthesis and characterization; [176] first, by correlating available data to accelerate the development of new materials, and second, by connecting the system for real-time monitoring and storage of the data (collection, transmission, and processing of the data).…”

“…[173] This helps to understand the electronic structure and catalytic properties of the semiconductor, as well as the influence of the experimental conditions on the structural, vibrational, optical, and electronic properties of the material. [173][174][175] Additionally, the use of artificial intelligence and internet of things (IoTs) can help in the materials' synthesis and characterization; [176] first, by correlating available data to accelerate the development of new materials, and second, by connecting the system for real-time monitoring and storage of the data (collection, transmission, and processing of the data). [177] Anyways, there is still a lot to be investigated and accomplished in this area to turn this technique really profitable; mainly around (i) the use of effective heterojunction systems and/or protective conducting layers to improve the life time, stability and rate of charge transfer of the photocatalysts; (ii) to build a scalable reaction cell with low resistance; (iii) to further understand the charge transfer in 2D catalysts and in the catalyst/electrolyte (or catalyst/CO 2 ) interface; and (iv) to improve the CO 2 reduction to selectively generate products and to avoid over-oxidation of just-generated products.…”

Enhanced Photocatalytic and Photoluminescence Properties Resulting from Type-I Band Alignment in the Zn2GeO4/g-C3N4 Nanocomposites

“…For that purpose, a (3 × 3) supercell of g-C 3 N 4 was built and the structures were merged into one, with a distance between the layers of 4Å. In addition, the theoretical BE values were estimated in this study according to our previous works [62,63]. Here, the SCF convergence criteria were controlled by a set of five thresholds (10 −8 , 10 −8 , 10 −8 , 10 −8 , 10 −16 ), in which these parameters correspond, respectively, to the overlap and penetration for Coulomb integrals, the overlap for HF exchange integrals, and the last two thresholds for the pseudo-overlap in HF exchange series; and for both Pack-Monkhorst and Gilat shrinking factor of 8, for both bulk Zn 2 GeO 4 and g-C 3 N 4 [59,64].…”

Prospects of ZnS and ZnO as smart semiconductor materials in light-activated antimicrobial coatings for mitigation of severe acute respiratory syndrome coronavirus-2 infection

“…To study NPs and their antimicrobial properties theoretically, the Zn6O6 and Zn6S6 hexagonal clusters were selected as models for the ZnO and ZnS wurtzite systems, which are known to exhibit good agreement between theoretical and experimental results [32,48]. Thus, the optimised clusters involving no imaginary frequencies were obtained using density functional theory (DFT) at the B3LYP/6-31+G(d,p) level.…”