Identifying the Issue

Perovskite solar cells (PSCs) are among the most promising next-generation photovoltaic technologies; however, their large-scale commercialization is hindered by the high cost, limited thermal stability, and significant interfacial energy losses associated with conventional hole-transport materials (HTMs), such as spiro-OMeTAD. Addressing these challenges requires the development of cost-effective, thermally robust, and highly efficient HTMs. This work demonstrates a rational molecular engineering strategy that enhances intramolecular charge transfer (ICT), optimizes energy-level alignment, and promotes defect passivation at the perovskite interface, resulting in improved device efficiency and long-term stability.

Objective of the Research

This work aimed to design and develop two novel electron-deficient tricyanofuran (TCF)-based hole-transport materials, RK7 and RK8, for high-performance perovskite solar cells. Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) calculations were employed to investigate their electronic structures, energy-level alignment, charge-transfer characteristics, and excited-state properties. The designed materials were subsequently synthesized, purified, and comprehensively characterized to evaluate their thermal, optical, electrochemical, photophysical, and charge-transport properties. Finally, perovskite solar cells incorporating RK7 and RK8 as hole-transport materials were fabricated and tested to assess their photovoltaic performance, defect passivation capability, and long-term operational stability.

Who should read this?

Faculty members, researchers, graduate students, and professionals working in the fields of Materials Chemistry, Energy Materials, Solar Energy Conversion, Organic Electronics, Computational Chemistry, and Materials Design.

Solution

The rational design of advanced hole-transport materials (HTMs) is essential for improving the efficiency and stability of perovskite solar cells (PSCs). In this study, two novel tricyanofuran (TCF)-based HTMs, RK7 and RK8, were designed through a synergistic combination of DFT-guided molecular engineering and experimental validation. Incorporating an electron-deficient TCF acceptor significantly enhanced π-conjugation and intramolecular charge transfer, leading to favorable energy-level alignment and reduced interfacial energy losses. Both HTMs exhibited strong Lewis basicity, enabling effective defect passivation and improved perovskite film quality. Among them, RK8 demonstrated superior thermal stability (T_d > 275 °C), higher hole mobility (1.15 × 10⁻³ cm² V⁻¹ s⁻¹), and enhanced conductivity (1.50 × 10⁻⁵ S cm⁻¹). PSCs employing RK8 achieved a champion power conversion efficiency (PCE) of 17.29%, minimal hysteresis (1.56%), and retained over 80% of their initial efficiency after 1512 hours, highlighting its potential as a durable and high-performance HTM for next-generation PSCs.

Key Features and Benefits

• Development of two novel donor–acceptor HTMs, RK7 and RK8, for efficient and stable perovskite solar cells.
• Demonstration of excellent agreement between DFT/TDDFT predictions and experimental observations, validating the computational design strategy.
• Enhanced π-conjugation and intramolecular charge transfer through incorporation of the electron-deficient TCF acceptor.
• Improved hole mobility, conductivity, thermal stability, and defect passivation characteristics compared to conventional HTMs.
• Provides a cost-effective molecular engineering approach for developing durable, high-performance PSCs

Impact

• High Device Efficiency: RK8-based PSCs achieved a champion PCE of 17.29%.
• Reduced Hysteresis: Devices exhibited a low hysteresis index of 1.56%, indicating efficient charge extraction and reduced defect-assisted recombination losses.
• Outstanding Stability: RK8-based PSCs retained more than 80% of their initial efficiency after 1512 hours of storage.
• Accelerated Materials Discovery: Strong agreement between theoretical predictions and experimental results demonstrates the effectiveness of DFT-guided materials design.
• Advancing Sustainable Energy: The developed HTMs offer a promising pathway toward commercially viable, stable, and high-performance perovskite solar technologies

Team

Ravikumar Gurusamy, Vidya Sudhakaran Menon, Mainak Mukherjee, Gowri Chandran Chandrakumar Veena, Sivasankar Parameswaran, Arya Kamal, Karnamaharaja Duraimani, Gurusamy Thangavelu Senthil Andavan, V. N. Ravi Kishore Vutukuri*, and Ananthanarayanan Krishnamoorthy*

Title of paper: “Rational Design of Electron-Deficient Tricyanofuran-Based Hole Transport Materials for Stable Perovskite Solar Cells: Combined DFT and Experimental Insights”

Read Paper Here: https://doi.org/10.1021/acsaem.6c00552

The Sri Sathya Sai Institute of Higher Learning (SSSIHL) signed a Memorandum of Understanding (MoU) with SURE Trust (Skill Upgradation for Rural Youth Empowerment Trust), Prasanthi Nilayam, on 4 July 2026 to foster skill development, experiential learning, research, and innovation among students.

The MoU was exchanged between Prof. B. Raghavendra Prasad, Vice Chancellor, SSSIHL, and Prof. Radha Kumari Challa, Founder & Executive Director, SURE ProEd (a unit of SURE Trust), in the presence of Dr. Srikanth Khanna, Registrar, SSSIHL, Ms. Vandana Nagesh, Co-founder & Director, SURE ProEd, and the Trustees of SURE ProEd—Sri Amar Vivek, Sri Chandramohan, Sri Krishna Kanth, and Sri Ramachandran.

The occasion was graced by Sri K. Chakravarthi, IAS (Retd.), Chancellor, SSSIHL.

Rooted in the shared ideals of Bhagawan Sri Sathya Sai Baba—discipline, service, character, and nation-building—the collaboration seeks to bridge academic learning with industry-oriented skill development while preserving the independent functioning of both institutions.

Under the MoU, SURE Trust will offer free, six-month, credit-based online internships in emerging technologies for eligible SSSIHL students, particularly those pursuing B.Tech, M.Tech, MCA, MBA, and other relevant postgraduate programmes. The internship comprises four months of structured technical training delivered by experienced industry professionals, followed by two months of capstone project implementation with continuous mentorship.

The collaboration also envisages opportunities for outstanding student projects to be further developed through SURE Trust’s Research Cell, where they will receive guidance from industry experts and academicians to transform innovative ideas into research-driven solutions with academic and societal impact. The partnership further provides a framework for future collaboration in certification, innovation, research, and employability initiatives, subject to the policies and mutual agreement of both institutions.

Beyond technical learning, the programme places strong emphasis on holistic development through structured life skills and soft skills training that strengthens communication, teamwork, leadership, ethics, adaptability, and emotional resilience. Students will also be encouraged to undertake community service initiatives that reinforce social responsibility alongside professional competence.

SSSIHL will facilitate student participation, academic coordination, and communication of programme requirements, while SURE Trust will be responsible for training delivery, mentoring, evaluation, certification, and maintaining high standards of discipline and ethical conduct throughout the internship.

The partnership reflects the shared commitment of SSSIHL and SURE Trust to nurture technically competent, value-based professionals equipped with strong character, leadership qualities, and a spirit of selfless service, thereby contributing meaningfully to national development.