First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages

Investigations of adsorption behavior and anti-cancer activity of curcumin on pure and platinum-functionalized B12N12 nanocages

The surface-modified nanomaterials are considered effective drug carriers due to their high electronic sensitivity and reactivity towards various drug molecules. In this work, we have modified B12N12 nanocage by doping metal atoms (Al and Ga) to form AlB11N12 and GaB11N12 nanocages, and deeply scrutinized the interactions of these nanocages towards emodin (ED) drug via DFT calculations. Our calculations demonstrated that AlB11N12 and GaB11N12 show high sensitivity and reactivity towards the ED than B12N12 in both gas and solvent media. ED interacts with AlB11N12 and GaB11N12 in gas media with energies −46.69 and −51.29 kcal/mol and in solvent media with −57.50 and −47.05 kcal/mol whereas the interaction energies of ED/B12N12 system are found about −22.48 and −24.68 kcal/mol in gas and water media respectively. The adsorption process significantly effects on the HOMO and LUMO levels which leads to reduction of Eg of ED/AlB11N12 and ED/GaB11N12 approximately 42.48% and 52.03%. Thus, the electrical conductivity greatly enhanced due to the reduction of Eg which can produce electrical signal. This phenomenon implies that AlB11N12 and GaB11N12 could be used as promising electronic drug sensor for ED. Furthermore, QTAIM and RDG analysis also indicate the strong hydrogen-bonded interaction between ED and both AlB11N12, and GaB11N12.

Theoretical investigation of emodin conjugated doped B12N12 nanocage by means of DFT, QTAIM and PCM analysis

The surface-modified nanomaterials are considered effective drug carriers due to their high electronic sensitivity and reactivity towards various drug molecules. In this work, we have modified B12N12 nanocage by doping metal atoms (Al and Ga) to form AlB11N12 and GaB11N12 nanocages, and deeply scrutinized the interactions of these nanocages towards emodin (ED) drug via DFT calculations. Our calculations demonstrated that AlB11N12 and GaB11N12 show high sensitivity and reactivity towards the ED than B12N12 in both gas and solvent media. ED interacts with AlB11N12 and GaB11N12 in gas media with energies −46.69 and −51.29 kcal/mol and in solvent media with −57.50 and −47.05 kcal/mol whereas the interaction energies of ED/B12N12 system are found about −22.48 and −24.68 kcal/mol in gas and water media respectively. The adsorption process significantly effects on the HOMO and LUMO levels which leads to reduction of Eg of ED/AlB11N12 and ED/GaB11N12 approximately 42.48% and 52.03%. Thus, the electrical conductivity greatly enhanced due to the reduction of Eg which can produce electrical signal. This phenomenon implies that AlB11N12 and GaB11N12 could be used as promising electronic drug sensor for ED. Furthermore, QTAIM and RDG analysis also indicate the strong hydrogen-bonded interaction between ED and both AlB11N12, and GaB11N12. 

Structural, spectroscopic, FMOs, and non-linear optical properties exploration of three thiacaix(4)arenes derivatives

DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

The first and foremost intent of our present study is to design a perovskite solar cell favorable for realistic applications with excellent efficiency by utilizing SCAPS-1D. To ensure this motive, the detection of a compatible electron transport layer (ETL) and hole transport layer (HTL) for the suggested mixed perovskite layer entitled FA0.85Cs0.15Pb (I0.85Br0.15)3 (MPL) was carried out, employing diver ETLs such as SnO2, PCBM, TiO2, ZnO, CdS, WO3 and WS2, and HTLs such as Spiro-OMeTAD, P3HT, CuO, Cu2O, CuI, and MoO3. The attained simulated results, especially for FTO/SnO2/FA0.85Cs0.15Pb (I0.85Br0.15)3/Spiro-OMeTAD/Au, have been authenticated by the theoretical and experimental data, which endorse our simulation process. From the detailed numerical analysis, WS2 and MoO3 were chosen as ETL and HTL, respectively, for designing the proposed novel structure of FA0.85Cs0.15Pb (I0.85Br0.15)3-based perovskite solar cells. With the inspection of several parameters such as variation of the thickness of FA0.85Cs0.15Pb (I0.85Br0.15)3, WS2, and MoO3 including different defect densities, the novel proposed structure has been optimized, and a noteworthy efficiency of 23.39% was achieved with the photovoltaic parameters of VOC = 1.07 V, JSC = 21.83 mA cm−2, and FF = 73.41%. The dark J–V analysis unraveled the reasons for the excellent photovoltaic parameters of our optimized structure. Furthermore, the scrutinizing of QE, C–V, Mott–Schottky plot, and the impact of the hysteresis of the optimized structure was executed for further investigation. Our overall investigation disclosed the fact that the proposed novel structure (FTO/WS2/FA0.85Cs0.15Pb (I0.85Br0.15)3/MoO3/Au) can be attested as a supreme structure for perovskite solar cells with greater efficiency as well as admissible for practical purposes.

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Selection of a compatible electron transport layer and hole transport layer for the mixed perovskite FA0.85Cs0.15Pb (I0.85Br0.15)3, towards achieving novel structure and high-efficiency perovskite solar cells: a detailed numerical study by SCAPS-1D

Noor-E-Ashrafi

Papers

DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

Selection of a compatible electron transport layer and hole transport layer for the mixed perovskite FA0.85Cs0.15Pb (I0.85Br0.15)3, towards achieving novel structure and high-efficiency perovskite solar cells: a detailed numerical study by SCAPS-1D