Side-chain engineering on triphenylamine derivative-based hole-transport materials for perovskite solar cells: Theoretical simulation and experimental exploration

Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells

“…In our previous works, the B3P86/6-311G(d,p) method output a credible HOMO level in comparison with the experimental results. 46,47 According to Fig. 2c and d, it was found that the contribution of the LUMO for the pyrene group of CY2 (99.16%) was larger than that for the naphthalene group of CY1 (97.43%).…”

Molecular engineering of methoxy-substituted terthienyl core unit based hole transport materials for perovskite solar cells

“…[7][8][9][10][11][12][13] To date, 2,2 0 ,7,7 0 -tetrakis (N,N-di-pmethoxyphenylamine)-9,9 0 -spirobifluorene (Spiro-OMeTAD) is a state-of-art HTM that enables PSCs to achieve superior efficiency. [14][15][16][17][18][19][20][21] However, the complex synthesis process of Spiro-OMeTAD leads to a significant increase of the total cost of PSCs, limiting its future largescale industrial applications. [22][23][24][25][26][27][28][29] Therefore, many researchers have endeavored to develop novel low-cost and highly efficient HTMs to replace Spiro-OMeTAD.…”