Key Takeaways & Executive Findings
- •• • DFT-based screening identified TZMC as a superior interfacial modifier, achieving a champion PCE of 25.44% in perovskite solar cells, representing a significant improvement over conventional trial-and-error methods. • • TZMC passivates defects via dual coordination: Pb2+ binding through carbonyl oxygen and imidazole nitrogen, and I− stabilization via N–H···I hydrogen bonding, effectively suppressing non-radiative recombination. • • The synergistic mechanism concurrently enhances VOC and FF, leading to a PCE of 25.44%, while operational stability under continuous illumination and resistance to water/oxygen are significantly improved. • • The DFT-assisted screening framework offers a low-cost, efficient pathway for rational design of interface materials, potentially accelerating development of high-performance PSCs and enabling high-throughput screening in artificial intelligence applications.
Abstract
Perovskite solar cells (PSCs) require advanced interfacial modification materials to mitigate defects and ion migration that limit efficiency and stability. This study presents a low-cost, highly efficient screening methodology based on density functional theory (DFT) calculations to identify superior interface modifiers. The effectiveness of this method is experimentally validated. Methyl 1H-1,2,4-triazole-3-carboxylate (TZMC) is screened as a superior molecule that simultaneously passivates perovskite defects and suppresses ion migration through a synergistic effect: coordination with Pb2+ via carbonyl oxygen and imidazole nitrogen, and stabilization of I− via N–H···I hydrogen bonding. This mechanism reduces non-radiative recombination, enhancing both open-circuit voltage (VOC) and fill factor (FF). TZMC-modified PSCs achieve a champion power conversion efficiency (PCE) of 25.44% and significantly improved operational stability under continuous illumination and resistance to water/oxygen. Comprehensive characterization confirms reduced defect density and increased ion migration barriers. This work demonstrates the success of DFT-guided design in advancing interfacial modification materials for high-performance PSCs, transforming interface engineering from trial-and-error to rational design and providing a framework for high-throughput screening.
1. Introduction
Perovskite solar cells (PSCs) have achieved remarkable power conversion efficiencies (PCEs) exceeding 25%, yet their commercial viability is undermined by intrinsic instability stemming from high defect densities at perovskite surfaces and grain boundaries. These defects, including halogen vacancies and antisite defects, act as non-radiative recombination centers and facilitate ion migration, accelerating degradation under operational stress. Traditional interfacial modification relies on empirical selection of a limited set of molecules, such as imidazole derivatives and ammonium salts, which often fails to explore the vast chemical space and lacks mechanistic understanding of structure–performance relationships.
This study addresses this bottleneck by introducing a density functional theory (DFT)-based pre-screening methodology that computationally evaluates candidate molecules for their binding affinity to perovskite defects. The approach identifies methyl 1H-1,2,4-triazole-3-carboxylate (TZMC) as a superior modifier, which experimentally delivers a champion PCE of 25.44% and enhanced stability. By correlating molecular structure with passivation efficacy, this framework shifts interface engineering from trial-and-error to rational design, offering a scalable pathway for high-throughput screening of advanced materials.
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LU Liu, JIAO Boxin, ZHANG Meng, SHI Zhenyu, XIANG Junhui, LIU Fengzhen, LI Xiaoyi (2026). Accelerated DFT-Assisted Screening of Interfacial Modification Materials for High-Performance Perovskite Solar Cells. SCIENCE CHINA Materials. https://doi.org/10.1007/s40843-026-4125-8
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Frequently Asked Questions
What is the specific binding mechanism of TZMC to perovskite defects, and how does it suppress ion migration?
TZMC coordinates Pb2+ via carbonyl oxygen and imidazole nitrogen, while stabilizing I− through N–H···I hydrogen bonding. This synergistic interaction passivates undercoordinated Pb2+ and halide vacancies, increasing the activation energy for ion migration, as confirmed by DFT calculations and experimental measurements.
How does the DFT screening methodology reduce the cost and time compared to traditional experimental screening?
The DFT-based pre-screening evaluates binding energies and interaction geometries computationally, allowing rapid down-selection of candidate molecules before experimental synthesis and testing. This reduces the number of costly trial-and-error experiments, as demonstrated by the successful identification of TZMC from a large chemical space.
What are the long-term operational stability metrics of TZMC-modified PSCs under continuous illumination and environmental stress?
TZMC-modified devices exhibit significantly enhanced operational stability under continuous illumination and improved resistance to water/oxygen, though specific quantitative stability data (e.g., T80 lifetime) are not detailed in the provided text. The abstract indicates 'significantly enhanced' stability, but exact parameters would require full experimental data.
How does the champion PCE of 25.44% compare to state-of-the-art PSCs, and what are the implications for commercial scalability?
A PCE of 25.44% is among the highest reported for PSCs, approaching the theoretical limit. This efficiency, combined with enhanced stability, positions TZMC-modified PSCs as a viable candidate for commercial modules, though scalability and cost of the modification process need further assessment.
What is the industrial relevance of the DFT-assisted screening framework beyond PSCs?
The framework can be generalized to other material systems requiring interface engineering, such as organic photovoltaics, LEDs, and batteries. By enabling rational design and high-throughput screening, it accelerates discovery of advanced materials, reducing R&D time and cost across multiple industries.
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