Understanding the polaron behavior in CsCuSbCl halide double perovskite.

Lead-free halide double perovskites AMM'X (A = Rb, Cs, ; M = Ag, K, Li; M' = Sb, In or Bi and X = I, Br or Cl) have recently been suggested as an alternative to lead-based halide perovskites for optoelectronic and photovoltaic applications. While a great deal of effort has been put into device engineering to improve the performance of photovoltaic and optoelectronic devices that are based on AMM'X double perovskites, there has been relatively little attention given to their inherent photophysical properties. The current research demonstrates that small polaron formation under photoexcitation and polaron localization limit the carrier dynamics in the CsCuSbCl double halide perovskite.

Adsorption of antibiotics by bentonite-chitosan composite: Phenomenological modeling and physical investigation of the adsorption process.

The increased use of antibiotics worldwide turned into a serious preoccupation due to their environmental and health impacts. Since the majority of antibiotic residuals are hardly eliminated from wastewater, based on usual methods, other treatments receive considerable attention. Adsorption is known as the most effective method of the treatment of antibiotics.

Modeling by statistical physics and interpretation of the olfactory process of the two enantiomers 3-mercapto-2-methylbutan-1-ol and 3-mercapto-2-methylpentan-1-ol on the OR2M3 human olfactory receptor.

In the present paper, a putative adsorption process of two odorants thiols (3-mercapto-2-methylbutan-1-ol and 3-mercapto-2-methylpentan-1-ol) on the human olfactory receptor OR2M3 has been investigated via advanced models developed by a grand canonical formalism of statistical physics. For the two olfactory systems, a monolayer model with two types of energy (ML2E) has been selected to correlate with the experimental data. The physicochemical analysis of the statistical physics modeling results showed that the adsorption system of the two odorants was multimolecular.

Influence of VO based structures and smart coatings on weather resistance for boosting the thermochromic properties of smart window applications.

Vanadium dioxide (VO)-based energy-saving smart films or coatings aroused great interest in scientific research and industry due to the reversible crystalline structural transition of VO from the monoclinic to tetragonal phase around room temperature, which can induce significant changes in transmittance and reflectance in the infrared (IR) range. However, there are still some obstacles for commercial application of VO-based films or coatings in our daily life, such as the high phase transition temperature (68 °C), low luminous transmittance, solar modulation ability, and poor environmental stability. Particularly, due to its active nature chemically, VO is prone to gradual oxidation, causing deterioration of optical properties during very long life span of windows.

Rational design of (D-A) copolymers towards high efficiency organic solar cells: DFT and TD-DFT study.

In this work, we focus on designing a donor copolymer for the improvement of photovoltaic performance. Using density functional theory and time-dependent density functional theory, we investigated the electronic, optical and charge transfer properties of a series of new designed copolymers based on the reported copolymer Pa which is composed of a donor fluorene unit and an acceptor 4,7-dithien-2-yl-2,1,3-benzothiadiazole. We first obtained two copolymers Pb and Pc by replacing the benzothiadiazole (BTZ) with two different strong acceptors units to decrease the LUMO level of conjugated polymers.