Rao Aqil Shehzad

University of Agriculture Faisalabad — Pakistan

Materials Science · Physical Sciences

22h-index1.7kcitations55works5.62yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Nonlinear Optical Materials Research(29), Organic Electronics and Photovoltaics(22), Conducting polymers and applications(14), Boron and Carbon Nanomaterials Research(14), Perovskite Materials and Applications(10)

Publications55 total

Organic Semiconductors for Photovoltaics
2026
Quantum chemical investigation of Z-shaped Diradicaloid heptazethrene derivatives towards linear and nonlinear optical polarizability
Journal of Molecular Graphics and Modelling·2025
Structural engineering of fluorene-based fused-ring containing molecular acceptors for efficient organic photovoltaics
Structural Chemistry·2025
Quantum Chemical Investigation of Z-Shaped Diradicaloid Heptazethrene Derivatives Towards Linear and Nonlinear Optical Polarizability
SSRN Electronic Journal·2025Open Access
Synthesis, Crystal Growth, Structural Characterization, Supramolecular Chemistry, and Theoretical Calculations of Methylenium Salts of Benzenesulfonates
ChemistrySelect·2024· 2 cited
Impact of end‐capped engineering on the optoelectronic characteristics of pyrene‐based non‐fullerene acceptors for organic photovoltaics
International Journal of Quantum Chemistry·2024· 17 cited
Structural modification of A-C-A configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells
Journal of Molecular Graphics and Modelling·2024· 10 cited
Sensing applications of graphitic carbon nitride (g-C3N4) for sensing SO2 and SO3 – A DFT study
Physica B Condensed Matter·2024· 21 cited
Quantum Chemical Investigation of Z-Shaped Diradicaloid Heptazethrene Derivatives Towards Linear and Nonlinear Optical Polarizability
SSRN Electronic Journal·2024Open Access
End-capped engineering of carbazole based dopant free hole transporting material with improved power conversion efficiency
Optik·2023· 12 cited
Molecular engineering of tetraphenyl-based hole transporting materials to enhance photovoltaic properties of perovskite solar cells
Optik·2023· 6 cited
Sensing applications of graphitic carbon nitride (C<sub>6</sub>N<sub>8</sub>) for nitrogen oxides: A DFT study
Physica Scripta·2023· 11 citedOpen Access
Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters
Journal of Molecular Graphics and Modelling·2023· 12 cited
Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials
Journal of Molecular Graphics and Modelling·2023· 7 cited
Quantum chemical study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n = 2–10)
Materials Science in Semiconductor Processing·2023· 14 cited
Quantum chemical investigation of choline chloride-based deep eutectic solvents
Chemical Physics·2023· 45 cited
Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications
Journal of Molecular Graphics and Modelling·2023· 13 cited
Designing of Indandione Based Donor-Acceptor Systems Based for Bulk Heterojunction Applications
SSRN Electronic Journal·2023Open Access
Exohedrally and endohedrally doped calix-4-pyrrole surface by alkali and alkaline earth metals for potential applications as high-performance NLO materials
Structural Chemistry·2022· 10 cited
Environmentally affable and highly efficient donor material based on cyclopentadithiophene (CPDT) framework for remarkable organic solar cells
Optical Materials·2022· 21 cited
page 1 of 3Next →

Frequent Co-authors

Javed Iqbal(46), Khurshid Ayub(19), Alvina Rasool(9), Shabbir Muhammad(8), Rasheed Ahmad Khera(8), Muhammad Ans(7), Saba Zahid(6), Muhammad Khalid(5), Saleem Iqbal(5), Ali Raza Ayub(5), Muhammad Yaseen(5), Riaz Hussain(4), Ijaz Ahmad Bhatti(4), Abdullah G. Al‐Sehemi(3), Umer Yaqoob(3), Naila Naeem(3), Ahmed M. Shawky(3), M.S. Al-Buriahi(3), Zubera Naseem(2), Muhammad Zahid(2)