Quantum computing is set to transform the field of materials science, offering computational methods that could far surpass conventional approaches for tackling intricate material design challenges. This review introduces the foundational principles of rapidly growing quantum computing and its application trends in the design and analysis of nanomaterials. We explain how quantum speedup, achieved through quantum algorithms utilizing qubit superposition and entanglement, is applied to material design. Additionally, the principles and research trends of quantum variational methods, including the Variational Quantum Eigensolver (VQE), which has recently gained attention as a quantum algorithm simulation technique, will be discussed. By combining new techniques based on quantum algorithms with the quantum speed-up, the quantum computing is expected to offer new insights into data-intensive materials research and provide innovative methodologies for the development of new functional materials. With the advancement of quantum algorithms, the field of materials science could enter a new era, enabling more precise and efficient approaches in materials design and functional analysis.

We introduced sensitizing dyes into the bulk-heterojunction (BHJ) photovoltaic (PV) layer of polymer solar cells (PSCs). The sensitizing dyes doped were Bis(tetra butyl ammonium) cis-dithio cyanato bis(2,2`-bipyridine-4-carboxylicacid-4`-carboxylate) ruthenium (II) (N719 dye) and the BHJ PV layer used was made of poly (3-hexylthiophene) (P3HT) and phenyl C61-butyric acid methyl ester (PCBM). It was found that the N719 dyes increase the photovoltaic performance, i.e., increasing open-circuit voltage and short-circuit current density with improved fill factor. For the P3HT: PCBM PV cells doped with the N719 dyes (0.24wt %), an increase in power conversion efficiency of 4.0% was achieved, compared to that of the control cells (3.6%) without the N719 dyes.

We introduced nanoscale interfacial layers between the PV layer and the cathode in poly (3-hexylthiophene):methanofullerene bulk-heterojunction polymer photovoltaic (PV) cells. The nanoscale double interfacial layers were made of ultrathin poly (oxyethylenetridecylether) surfactant and low-work-function alloy-metal of Al:Li layers. It was found that the nanoscale interfacial layers increase the photovoltaic performance, i.e., increasing short-circuit current density and fill factor with improved device stability. For PV cells with the nanoscale double interfacial layers, an increase in power conversion efficiency of 4.18 ± 0.24% was achieved, compared to that of the control devices (3.89 ± 0.08%) without the double interfacial layers.