Exploring the properties of carbazole-based derivatives as hole transport materials from first principle and MD simulation

A π-extended triphenylamine based dopant-free hole-transporting material for perovskite solar cells via heteroatom substitution

“…47,48 The reorganization energy ( λ ) and transfer integral ( v ) are two essential parameters that are commonly used to describe and ascertain the extent of hole mobility. 49 For λ , the reorganization energies were calculated using the adiabatic potential energy surface method. 50 Our calculations revealed that the λ values of all molecules are within the range of 0.12–0.42 eV (Fig.…”

Tailoring the D‐A‐D electron‐withdrawing core as hole transport materials towards boosting the transport performance of perovskite solar cells

“…[6] Among the device structures of HTL, the hole transport materials (HTMs) have a great influence on charge transport characteristics and further affect PCE. [7][8][9][10] The HTMs are in direct contact with the perovskite layer, meaning that it plays an important role in extracting and transport holes and blocking the exciton recombination generated in the perovskite layer. [9] The engineering of HTMs is supposed to be one of the essential methods to improve the PCE of PSCs.…”

“…[7][8][9][10] The HTMs are in direct contact with the perovskite layer, meaning that it plays an important role in extracting and transport holes and blocking the exciton recombination generated in the perovskite layer. [9] The engineering of HTMs is supposed to be one of the essential methods to improve the PCE of PSCs.…”

“…Although 2,2 0 7,7 0 -tetrakis(N,N-p-dimethoxyphenylamino)-9,9 0 -spirobifluorene (Spiro-OMeTAD) is one of the most extensively operational HTMs in n-i-type PSCs, [8] cumbersome synthesis, inefficient purification, and expensive price are the significant obstacles to mass production. Herein, a myriad of non-spiro type materials have been designed and synthesized to explore suitable HTMs, [9][10][11][12][13][14] including triphenylamine-derivatives, [15] carbazole-derivatives, [16] phthalocyanine-derivatives, [17] and benzotriazatruxene-derivatives. [18] Compared with Spiro-OMeTAD, they have some advantages in many aspects, for example; part of HTMs has larger mobilities, and some HTMs exhibit better short-circuit current (J sc ) and PCE, but they also have many disadvantages and cannot completely replace Spiro-OMeTAD at present.…”

The impact of phenyl–phenyl linkage on the thermodynamic, optical and morphological behavior of carbazol derivatives

“…[19][20][21][22] Likewise, carbazole derivatives have also gathered research interest due to the low-cost and good charge transport ability of the carbazolyl moiety. [23][24][25] Carbazol unit provides a wide range of charge transport molecules, such as carbazole-based HTMs with triphenylamine moieties, which have been explored as promising candidates for highperforming perovskite solar cells. [26][27][28] Moreover, carbazole compounds are very relevant in developing phosphorescent organic light-emitting diodes (PHOLEDs), where these compounds act as the host materials, mainly due to their high triplet state energy and excellent hole transport capability.…”