A DFT study on functionalization of acrolein on Ni-doped (ZnO)6 nanocluster in dye-sensitized solar cells

Abstract

In this work, the functionalization of Acrolein on the Nickel-doped Zn6O6 (A-NiZn5O6) nanocluster with different adsorption configurations (C, M1 & M2) as the π conjugated bridging in dye-sensitized solar cells (DSSC) compared with the anchoring group [6,6] - phenyl-C61-butyric acid methyl ester (PCBM) have been investigated through (DFT/TD-DFT)) calculations by Gaussian 09 program. The interaction between the NiZn5O6 and the Acrolein has been explored through three functional groups are = O Carbonyl group (C), –CH Methyl group (M1), and –CH2 Methylene group (M2) of the Acrolein. The nature of the interaction between the Acrolein and NiZn5O6 has been exhaustively studied in terms of energy gap (Eg), global reactivity descriptors, molecular geometries, adsorption energy, the density of states, Mulliken atomic charges, molecular electrostatic potential, and the UV-Vis spectra for each adsorption site. The frontier molecular orbital analysis study indicated that all dyes could give a suitable electron vaccination from the LUMO orbital of A-NiZn5O6 to the HOMO orbital of PCBM. The adsorption process significantly improved the incident photon to the current conversion potency of the A-NiZn5O6. The determination of density functional theory calculations revealed that the C site of A-NiZn5O6 material was faced with a lower chemical hardness and energy gap (Eg) as well as a higher electron accepting power and light harvesting efficiency compared to other sites.

Dopant Free Triphenylamine‐Based Hole Transport Materials with Excellent Photovoltaic Properties for High‐Performance Perovskite Solar Cells

“…Hardness and softness can be calculated by using the following Equation ( 3) and ( 4). [35] The calculated statistics are recorded in Table 2.…”

“…As a result, the PCE of the can be boosted however, the performance of these materials can be measured through proper fabrication. [35]…”

The Interaction of Adenine with Zn12O12 Cluster from Density Functional Theory

“…Trong nhiều năm trở lại đây, lý thuyết phiếm hàm mật độ (DFT) được sử dụng nhiều trong tính toán lượng tử nhằm dự đoán cấu trúc, độ bền và tính chất electron của các clusters oxide kim loại ZnO. Một trong những phiếm hàm được sử dụng nhiều đối với phương pháp DFT trong các nghiên cứu này đó là phiếm hàm 3 thông số B3LYP [7][8][9][10]. Khi kết hợp phiếm hàm này với bộ hàm cơ sở thế lõi hiệu dụng LanL2DZ [11][12][13] trong tính toán cấu trúc các cluster (ZnO)n đã tỏ ra đạt được kết quả tốt [7,8].…”

Theoretical design of D-π-A system new dyes candidate for DSSC application

“…This is an obstacle to their massive use by individuals and manufacturers. New alternatives to reduce the cost of these cells are (DSSCs) or "Gr€ atzel cell", which is a photoelectrochemical device that converts sunlight into electricity [2,3]. With a relatively low cost [4,5,6,7] and design that results in a wide range of molecular structures that can be accessed and tunable color [8,9], their current yield is over 13 % [10].…”