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Metal halide perovskites APbX3 (A+ = FA+ (formamidinium), MA+ (methylammonium) or Cs+, X- = I-, Br-) are considered as prominent innovative components in nowadays perovskite solar cells. Crystallization of these materials is often…

Organometallic lead halide perovskites are highly efficient materials for solar cells and other optoelectronic applications due to their high quantum efficiency and exceptional semiconducting properties. A peculiarity of these perovskites…

Hybrid lead halide perovskites, such as CH$_3$NH$_3$PbX$_3$ (X=I, Br), are direct gap semiconductors that offer many superior optoelectronic properties combined with extremely simple solution-processing fabrication methods. This makes them…

Perovskite solar cells have achieved a substantial breakthrough via advanced interface engineerings. Reports have emphasized that combining the hybrid perovskites with Lewis base and graphene improve the performance; the underlying…

Hybrid perovskites have received tremendous attention due to their exceptional photovoltaic and optoelectronic properties. Among the two widely used perovskite solar cell device architectures of n-ip and p-i-n, the latter is interesting in…

Photovoltaic conversion efficiency (PCE) of halide perovskite solar cells has risen spectacularly, yet the very crystalline structure of CH3NH3PbI3 remains ambiguous after extensive researches, and its polar nature remains hotly debated.…

Solid solutions of perovskite oxides (KNbO3)1-x+(La2NiMnO6)x (x=0, 0.1, 0.2 and 0.3) with a variation of band gap (1.33-3.6 eV) have been introduced as a promising photovoltaic absorber. The structural characterization of the prepared…

Materials Science · Physics 2018-09-21 Md S. Sheikh , A. Dutta , T. K. Bhowmik , S. K. Ghosh , S. K. Rout , T. P. Sinha

We predict the structural, electronic and optic properties of the inorganic Ge-based halide perovskites AGeX3 (A = Cs, Rb; X = I, Br, Cl) by using first-principles method. In particular, absolute electronic energy band levels are calculated…

Materials Science · Physics 2018-10-08 Un-Gi Jonga , Chol-Jun Yu , Yun-Hyok Kye , Yong-Guk Choe , Hao Wei , Shuzhou Li

Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall efficiency. Recent advances in first-principles calculations of…

Materials Science · Physics 2025-05-27 Junwen Yin , Olle Hellman , Samuel Poncé

Despite the exceeding 23\% photovoltaic efficiency achieved in organic-inorganic hybrid perovskite solar cells obtaining, the stable materials with desirable band gap are rare and are highly desired. With the aid of first-principles…

Applied Physics · Physics 2020-02-21 Qiaoqiao Li , Liujiang Zhou , Yanfeng Ge , Yulu Ren , Jiangshan Zhao , Wenhui Wan , Kaicheng Zhang , Yong Liu

Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model,…

Materials Science · Physics 2024-04-26 Sanchi Monga , Manjari Jain , Claudia Draxl , Saswata Bhattacharya

Inorganic cesium lead iodide (CsPbI$_3$) perovskite solar cells (PSCs) have attracted enormous attention due to their excellent thermal stability and optical bandgap (~1.73 eV), well-suited for tandem device applications. However, achieving…

The esoteric importance of intermolecular hydrogen bonding interaction to design novel methylammonium trihalide organic-inorganic hybrid perovskite solar cell materials is uncovered, establishing the unified structure-property relationship…

Materials Science · Physics 2017-04-25 Arpita Varadwaj , Pradeep R. Varadwaj , Koichi Yamashita

Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT)…

Materials Science · Physics 2019-04-12 Ryan Jacobs , Guangfu Luo , Dane Morgan

We study the circular photogalvanic effect in the organometal halide perovskite solar cell absorber CH$_3$NH$_3$PbI$_3$. For crystal structures which lack inversion symmetry, the calculated photocurrent density is about $10^{-9}$ A/W,…

Materials Science · Physics 2016-11-23 Junwen Li , Paul M. Haney

Great success has been achieved in improving the photovoltaic energy conversion efficiency of the organic-inorganic perovskite-based solar cells, but with very limited knowledge on the thermal transport in hybrid perovskites, which would…

Materials Science · Physics 2016-03-02 Xin Qian , Xiaokun Gu , Ronggui Yang

Perovskite Solar Cells (PSCs) have garnered global research interest owing to their superior photovoltaic (PV) performance. The future of photovoltaic technology lies in PSCs since they can produce power with performance on par with the…

Materials Science · Physics 2025-09-18 Arghya Paul , Kanak Raj , Prince Raj Lawrence Raj , Pratim Kumar

Quaternary mixed-metal chalcohalides (Sn$_2$BCh$_2$X$_3$) are emerging as promising lead-free perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn$_2$BCh$_2$X$_3$-based device, we used density…

Materials Science · Physics 2023-09-28 Pascal Henkel , Jingrui Li , G. Krishnamurthy Grandhi , Paola Vivo , Patrick Rinke

This research explores how temperature influences the optical characteristics of Cubic Methylammonium Tin Iodide (CH$_3$NH$_3$SnI$_3$), a material showing great promise for solar cell technology. The variations in the optical absorption…

Materials Science · Physics 2024-07-22 Hassan Abdulsalam , Fatima Musa Lariski , Habiba Garba Ahmad , Hassana Muhammad Shuwa

Renewable energy sources are of great interest to combat global warming, yet promising sources like photovoltaic (PV) cells are not efficient and cheap enough to act as an alternative to traditional energy sources. Perovskite has high…

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