Dye-sensitized solar cells as a prospective candidate for indoor/diffused light harvesting applications (NU-FDCRGP (2023 - 2025) and MES (2022 - 2024))

Dye-sensitized solar cells (DSCs) have proven to be one of the best photovoltaic methods for harnessing indoor/artificial light. They are an efficient photovoltaic technology to power electronic applications such as wireless sensors with light. Their low cost and abundant materials, as well as their ability to be fabricated as thin and lightweight flexible solar modules, highlight their potential for economical indoor light harvesting applications. This research focuses on the development of bifacial transparent electrodes using materials that are abundant on Earth, as well as the development of quasi-solid-state and solid-state electrolytes. 

Computational design of hole-transport materials and dyes for photovoltaic applications

Various studies have focused on the research and development of alternative types of solar cells that are less expensive and have better efficiency and stability compared to silicon photovoltaics. Nowadays, much of the research is focused on the study of perovskite solar cells (PeSCs). The improvement in photovoltaic conversion efficiency (PCE) of PeSCs has increased exponentially over the years, from only 3.8% in 2009 to a PCE of 25% today. Since the theoretical efficiency limit of PeSCs is 31%, there is still much room for improvement that can be achieved by optimizing the absorber and hole transport material (HTM). The discovery of alternative HTMs is one of the most important research areas in PeSCs to improve device efficiency and stability. Spiro-OMeTAD, the HTM commonly used in PeSCs, has several drawbacks, such as a complicated synthesis route, high cost, and low conductivity and hole mobility. Therefore, the continuous search for new HTM through a computational approach lowers the production cost.

The search for suitable sensitizers that can be used in dye-sensitized solar cells (DSSCs) continues to be considered, as DSSCs offer a low-cost design with relatively simple fabrication without a glovebox compared to PeSCs. They are also currently being targeted as a potential power source for energy-saving devices in the Internet of Things. 

L.L. Estrella, M.P. Balanay, D.H. Kim. Theoretical insights into D-D-pi-A sensitizers employing N­-annulated perlyne for dye-sensitized solar cells. J. Phys. Chem. A 122 (2018) 6328-6342.

M.P. Balanay, D.H. Kim. Strategic design of bacteriochlorins as possible dyes for photovoltaic applications. J. Phys. Chem. A 121 (2017) 6660.

M.A.B. Gapol, M.P. Balanay, D.H. Kim. Molecular engineering of tetraphenylbenzidine-based hole transport material for Perovskite solar cell. J. Phys. Chem. A 121 (2017) 1371.

L.L. Estrella, M.P. Balanay, D.H. Kim. The effect of donor group rigidification on the electronic and optical properties of arylamine-based metal-free dyes for dye-sensitized solar cells: A computational study. J. Phys. Chem. A 120 (2016) 5917.

Molecular Engineering of Perovskite photovoltaics

This project is in collaboration with the research group of Dr. Annie Ng (School of Engineering and Digital Sciences).

Perovskite solar cells are a type of solar cells that use materials with perovskite structure as the active layer for light collection. Molecular engineering of perovskite photovoltaics involves the design and synthesis of new materials that can improve the efficiency and stability of perovskite solar cells. In this research, we focus on interface engineering, synthesis of semiconductors for better adhesion and good crystallinity of the perovskite layer, etc.

B. Davlatiyarov, K. Akmurzina, A. Seralin, G. Bizhanova, B. Baptayev, M.P. Balanay, A. Ng. Investigation of synthesis and deposition methods for Cesium-based perovskite quantum dots for solar cell applications. Eurasian Chem.-Technol. J. 24 (2022) 241. DOI:10.18321/ectj1437.

Z. Yelzhanova, G. Nigmetova, D. Aidarkhanov, B. Daniyar, B. Baptayev, M.P. Balanay, A.N. Jumabekov, A. Ng. A morphological  study of solvothermally grown SnO2 nanostructures for application in Perovskite solar cells. Nanomaterials 12 (2022) 1686. DOI:10.3390/nano12101686.

D. Aidarkhanov, Z. Ren, Z. Yelzhanova, B. Baptayev, M.P. Balanay, C. Surya, A. Ng. Interfacial engineering for high performance perovskite solar cells. Mater. Today: Proc. 49 (2022) 2482. DOI:10.1016/j.matpr.2020.11.918.

D. Aidarkhanov, Z. Ren, C.-K. Lim, Z. Yelzhanova, G. Nigmetova, G. Taltanova, B. Baptayev, F. Liu, S.H. Cheung, M.P. Balanay, A. Baumratov, A.B. Djursic, S.K. So, C. Surya, P.N. Prasad, A. Ng. Passivation engineering of hysteresis-free mixed perovskite solar cells. Sol. Energy Mater. Sol. Cells 215 (2020) 110648. DOI:10.1016/j.solmat.2020.110648.

Computational study of the influence of tau fibrils in Alzheimer's disease 

Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline, memory loss, and eventual loss of functional independence. One of the key pathological features of AD is the accumulation of tau protein in the brain, which forms fibrils that can disrupt neuronal function and lead to cell death. Recent advances in computational modeling and simulation have allowed researchers to better understand the molecular mechanisms underlying tau fibril formation and propagation AD. Tools such as molecular dynamics simulations allow researchers to study the behavior of individual tau molecules and the interactions between them. Computational studies have shown that the aggregation of tau into fibrils is a complex process that involves multiple steps and can be influenced by a variety of factors. For example, the presence of other proteins or small molecules in the brain can influence the formation and stability of tau fibrils, as can changes in pH or ambient temperature.

P.A. Barredo, M.P. Balanay. Recent advances in molecular dynamics simulations of tau fibrils and oligomers. Membranes 13 (2023) 277. DOI:10.3390/membranes13030277.

P.A. Barredo, M.J.F. Fernandez, C.E. Ambe, M.P. Balanay. Tau fibril with membrane lipids: Insights from computational modeling and simulations. PLoS One 16 (2021) e0258692. DOI:10.1371/journal.pone.0258692.