Lin, Kun-HanPrlj, AntonioCorminboeuf, Clemence2017-09-092017-09-092017-09-09201710.1021/acs.jpcc.7b07355https://infoscience.epfl.ch/handle/20.500.14299/140575WOS:000412716300072Truxene and its derivatives have been extensively employed for various applications and are considered as promising dopant-free hole transport materials (HTMs) in perovskite solar cells (PSCs). Yet, a systematic exploration of their performance for this specific application remain lacking. Here, multiscale simulations are used to investigate the key structure-property relationships of truxene derivatives featuring distinct variations to the parent core. Specifically, the role of heteroatoms, alkyl chains, and substitution site on the most relevant electronic, transport, and stability properties to high-performing PSCs are assessed. Our findings demonstrate that each of the considered truxenes are potential alternatives to the current state-of-the-art HTM Spiro-OMeTAD.organic semiconductorsnductorshole transport materialscomputational chemistrytext::journal::journal article::research article