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Cuprous oxide has been conceived as a potential alternative to traditional organic hole transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, but…

This paper presents a first step toward a pragmatic phenomenological multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and…

Materials Science · Physics 2026-01-08 Ph Baranek , J P Connolly , A Gissler , Ph Schulz , M Rérat , R Dovesi

The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from…

Materials Science · Physics 2013-10-11 Federico Brivio , Alison B. Walker , Aron Walsh

Recent advances of highly efficient solar cells based on organic-inorganic halide perovskites have triggered intense research efforts to establish the fundamental properties of these materials. In this work, we utilized diamond anvil cell…

Materials Science · Physics 2015-09-15 Kai Wang , Ran Liu , Yuancun Qiao , Jinxing Cui , Bo Song , Bingbing Liu , Bo Zou

The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficient thin-film solar cell material. As promising as this class…

Materials Science · Physics 2017-05-29 Dongwen Yang , Jian Lv , Xingang Zhao , Qiaoling Xu , Yuhao Fu , Yiqiang Zhan , Alex Zunger , Lijun Zhang

Hybrid organic-inorganic perovskites, MAPbX3 (X= halogen), containing methylammonium (MA: CH3-NH3+) in the large voids conformed by the PbX6 octahedral network, are the active absorption materials in the new generation of solar cells.…

Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…

Materials Science · Physics 2022-11-09 Anupriya Nyayban , Subhasis Panda , Avijit Chowdhury

We report artifact-free CH3NH3PbI3 optical constants extracted from ultra-smooth perovskite layers without air exposure and assign all the optical transitions in the visible/ultraviolet region unambiguously based on density functional…

This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…

Hybrid organic-inorganic halide perovskites for photovoltaics have attracted research interest due to their unique material properties, but suffered from poor material stability. In this work, we investigated the surface phase diagrams of…

Applied Physics · Physics 2021-09-30 Yun-Sim Kim , Chol-Hyok Ri , Yun-Hyok Kye , Un-Gi Jong , Chol-Jun Yu

Hybrid Lead halide perovskites, despite having unique intrinsic properties with the possibility of flexible synthesis and device fabrication, still suffer from two fundamental issues, i.e. stability in external environment and toxicity due…

Materials Science · Physics 2018-05-16 Jiban Kangsabanik , Vipinraj Sugathan , Anuradha Yadav , Aswani Yella , Aftab Alam

Methylammonium lead halide perovskites have been developed as highly promising materials to fabricate efficient solar cells in the past few years. The real impact to energy applications relies on the understanding and controlling of the…

Materials Science · Physics 2016-04-20 Congcong Wang , Youzhen Li , Xuemei Xu , Chenggong Wang , Fangyan Xie , Yongli Gao

Two-dimensional (2D) perovskites show higher stability in comparison to their three-dimensional (3D) counterparts. Therefore, 2D perovskites have invoked remarkable attention in basic understanding of their physical properties and…

Materials Science · Physics 2025-07-01 Deepika Gill , Gunjana Yadav , Saswata Bhattacharya

Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, but the origin of their high efficiency is still unknown. Here, we compute the shift current, a dominant mechanism of bulk photovoltaic (PV) effect for ferroelectric…

Materials Science · Physics 2014-10-14 Fan Zheng , Hiroyuki Takenaka , Fenggong Wang , Nathan Z. Koocher , Andrew M. Rappe

Hybrid perovskites (CH3NH3PbI3) is one of the most promising novel materials for solar harvesting. Toxicity of lead (Pb), however, has always remained a concern. We investigated the electronic structure of complete replacement of Pb by…

Materials Science · Physics 2016-10-18 Jiban Kangsabanik , Vikram , Aftab Alam

With the consideration of photon recycling effect, the efficiency limit of methylammonium lead iodide (CH3NH3PbI3) perovskite solar cells is predicted by a detailed balance model. To obtain convincing predictions, both AM 1.5 spectrum of…

Materials Science · Physics 2015-07-01 Wei E. I. Sha , Xingang Ren , Luzhou Chen , Wallace C. H. Choy

Hybrid halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them, MAPbI$_3$ where MA stands for the methylammonium cation, exhibits ideal properties for…

Materials Science · Physics 2017-07-10 A. Koliogiorgos , S. Baskoutas , I. Galanakis

The past several years has witnessed a surge of interest in organometallic trihalide perovskites, which are at the heart of the new generation of solid-state solar cells. Here, we calculated the static conductivity of charged domain walls…

Materials Science · Physics 2015-03-12 Sergey N. Rashkeev , Fedwa El-Mellouhi , Sabre Kais , Fahhad H. Alharbi

Metal halide perovskite solar cells have achieved dramatic improvements in their power conversion efficiency in the recent past. Since compositional engineering plays an important role in optimizing material properties, we investigate the…

In the development of highly efficient photovoltaic cells, solid perovskite systems have demonstrated unprecedented promise, with the figure of merit exceeding nineteen percent of efficiency. In this paper, we investigate the optical and…

Materials Science · Physics 2015-02-05 Towfiq Ahmed , C. La-O-Vorakiat , T. Salim , Y. M. Lam , Elbert E. M. Chia , Jian-Xin Zhu