High-Throughput Photovoltaic Screening and Spacer-Dependent Shift Current in Two-Dimensional Hybrid Perovskites
Abstract
High-throughput first-principles screening of structurally diverse two-dimensional hybrid organic-inorganic perovskites (2D HOIPs) provides a route to systematically explore their photovoltaic properties. Here, we develop a computational workflow with two distinct objectives: spectroscopic limited maximum efficiency (SLME) screening to identify materials with promising photovoltaic potential and nonlinear shift current calculations to characterize their bulk photovoltaic response. Applying this workflow to a curated dataset of experimentally reported 2D HOIPs, we identify more than 25 compounds with SLME values above 25\% and more than 25 compounds exhibiting shift current responses exceeding 10~μA/V2. We then focus on the Pb-I-based 2D HOIPs with n=1 to investigate the influence of spacer chemistry on the shift current response, revealing substantial spacer-dependent variations in both its magnitude and spectral peak position. Overall, these results highlight the potential of high-throughput first-principles calculations to accelerate the discovery of experimentally relevant 2D HOIPs with promising photovoltaic properties while revealing how organic spacer chemistry influences their nonlinear shift photocurrent response.
Related
- Single-orbital tight-binding model for chiral one-dimensional hybrid organic-inorganic lead halide perovskites
- Surface Physics of Low-Dimensional Pnictogen Chalcohalides and Its Impact on Photovoltaic Technologies
- Impact of organic spacer cations on the light and thermal stability of two-dimensional lead halide perovskites
- High-throughput screening of Heusler alloys for thermoelectrics combining machine-learned densities of states and first-principles transport
- Polarization-locked chiral persistent spin textures in two-dimensional lead-halide perovskites
BibTeX
@misc{chaudhary2026highthroughput,
title = {{High-Throughput Photovoltaic Screening and Spacer-Dependent Shift Current in Two-Dimensional Hybrid Perovskites}},
author = {Vikrant Chaudhary and Fu Li and Yue Zhao and José A. Márquez and Wei Xie and Claudia Draxl and Zhihua Sun and Hongbin Zhang},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.27616},
eprint = {2609.27616},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.27616},
}
RIS
TY - UNPB
TI - High-Throughput Photovoltaic Screening and Spacer-Dependent Shift Current in Two-Dimensional Hybrid Perovskites
AU - Vikrant Chaudhary
AU - Fu Li
AU - Yue Zhao
AU - José A. Márquez
AU - Wei Xie
AU - Claudia Draxl
AU - Zhihua Sun
AU - Hongbin Zhang
PY - 2026
DA - 2026/09/23
PB - arXiv
DO - 10.48550/arxiv.2609.27616
UR - https://arxiv.org/abs/2609.27616
AB - High-throughput first-principles screening of structurally diverse two-dimensional hybrid organic-inorganic perovskites (2D HOIPs) provides a route to systematically explore their photovoltaic properties. Here, we develop a computational workflow with two distinct objectives: spectroscopic limited maximum efficiency (SLME) screening to identify materials with promising photovoltaic potential and nonlinear shift current calculations to characterize their bulk photovoltaic response. Applying this workflow to a curated dataset of experimentally reported 2D HOIPs, we identify more than 25 compounds with SLME values above 25\% and more than 25 compounds exhibiting shift current responses exceeding 10~μA/V^2. We then focus on the Pb-I-based 2D HOIPs with n=1 to investigate the influence of spacer chemistry on the shift current response, revealing substantial spacer-dependent variations in both its magnitude and spectral peak position. Overall, these results highlight the potential of high-throughput first-principles calculations to accelerate the discovery of experimentally relevant 2D HOIPs with promising photovoltaic properties while revealing how organic spacer chemistry influences their nonlinear shift photocurrent response.
ER -