Title:	thermostable hole transport materials for n-i-p perovskite solar cells
DNr:	LiU-gpu-2025-9
Project Type:	LiU Compute
Principal Investigator:	Niansheng Xu <niansheng.xu@liu.se>
Affiliation:	Linköpings universitet
Duration:	2025-08-08 – 2026-01-01
Classification:	10403
Keywords:

Abstract

Organic hole transport material 2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenylamine)-9,9′-spirobifluorene (spiro-OMeTAD) has enabled perovskite solar cells (PSCs) to achieve record-high power conversion efficiencies (PCEs). However, conventional doping methods for spiro-OMeTAD rely on hygroscopic lithium salts and volatile 4-tert-butylpyridine, which are time-consuming, labor-intensive, and result in poor device stability. Therefore, the development of novel doping strategies is urgently needed. To this end, we propose to employ quantum chemistry software such as Gaussian and ORCA to calculate the fundamental electronic structures of organic molecules involved. Additionally, molecular dynamics simulations using software like GROMACS will be utilized to investigate the thermal stability and morphology of organic thin films. These computational studies are essential for designing new doping methods that improve the performance and durability of PSCs.