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Perovskite solar cells (PSCs) based on methylammonium lead iodide (MAPbI3) exhibit remarkable photovoltaic performance, where interface engineering with hole transport layers (HTLs) is crucial for optimizing charge transfer and device…

Materials Science · Physics 2025-12-30 Somayyeh Alidoust , V. Ongun Özçelik

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…

Despite the imperative importance in solar-cell efficiency, the intriguing phenomena at the interface between perovskite solar-cell and adjacent carrier transfer layers are hardly uncovered. Here we show that PbI$_2$/AI-terminated…

Materials Science · Physics 2018-08-16 Chang Woo Myung , Saqib Javaid , Kwang S. Kim , Geunsik Lee

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

In perovskite solar cells (PSCs) energy levels alignment and charge extraction at the interfaces are the essential factors directly affecting the device performance. In this work, we present a modified interface between all-inorganic…

Interface engineering of organic-inorganic halide perovskite solar cells (PSCs) plays a pivotal role in achieving high power conversion efficiency (PCE). Graphene and related two-dimensional materials (GRMs) are promising candidates to tune…

Lead-free tin-based perovskites are highly appealing for the next generation of solar cells due to their intriguing optoelectronic properties. However, the tendency of Sn2+ oxidation to Sn4+ in the tin-based perovskites induces serious film…

Chemical Physics · Physics 2022-06-15 Hejin Yan , Bowen Wang , Xuefei Yan , Qiye Guan , Hongfei Chen , Zheng Shu , Dawei Wen , Yongqing Cai

We explore the interface properties of perovskite heterostructure CsPbBr$_3$/CsPbI$_3$ through first-principles calculations. The structural interface is formed by the bonding of Cs-Br and Cs-I with bond length of $\sim$4.106 and 3.922 \AA.…

Materials Science · Physics 2022-02-15 Jagadish Kumar , K. P. S. S. Hembram

Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…

Materials Science · Physics 2024-05-21 Paramvir Ahlawat , Cecilia Clementi , Felix Musil , Maria-Andreea Filip

Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, most notably for photovoltaics. The first report of highly…

Materials Science · Physics 2018-08-21 Marina R. Filip , George Volonakis , Feliciano Giustino

The buried interface between the electron transport layer and the perovskite layer suffers from severe interface defects and imperfect energy level alignment. To address this issue, this study employs a multifunctional organic molecule,…

Materials Science · Physics 2024-09-02 Xianhu Wu , Jieyu Bi , Guanglei Cu , Nian Liu , Gaojie Xia , Jilong Sun , Jiaxin Jiang , Ning Lu , Ping Li , Chunyi Zhao , Zewen Zuo , Min Gu

Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of solar cell technology because of its outstanding device based performance as a light-harvesting…

Chemical Physics · Physics 2017-03-31 Arpita Varadwaj , Pradeep R Varadwaj , Koichi Yamashita

Poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) has been widely used as a hole transport layer in perovskite solar cells (PSCs). However, the high interface defect density and energy level mismatch between PEDOT:PSS and…

Materials Science · Physics 2025-06-05 Xianhu Wu , Guanglei Cui , Jieyu Bi , Gaojie Xia , Zewen Zuo , Min Gu

Perovskite (CH3NH3PbI3) solar cells have made significant advances recently. In this paper, we propose a bilayer heterojunction solar cell comprised of a perovskite layer combining with a IV-VI group semiconductor layer, which can give a…

Applied Physics · Physics 2017-12-08 Guo-Jiao Hou , Dong-Lin Wang , Roshan Ali , Yu-Rong Zhou , Zhen-Gang Zhu , Gang Su

Perovskite films have rapidly emerged as leading active materials in optoelectronic devices due to their strong optical absorption, high carrier mobility and ease of fabrication. Whilst proving to be promising materials for solar cells and…

Non-radiative recombination processes are the biggest hindrance to approaching the radiative limit of the open-circuit voltage for wide-band gap perovskite solar cells. In addition, to high bulk quality, good interfaces and good energy…

Materials Science · Physics 2021-02-09 Zhifa Liu , Johanna Siekmann , Benjamin Klingebiel , Uwe Rau , Thomas Kirchartz

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

Recently, replacing or mixing organic molecules in the hybrid halide perovskites with the inorganic Cs or Rb cations has been reported to increase the material stability with the comparable solar cell performance. In this work, we…

Materials Science · Physics 2018-09-19 Un-Gi Jong , Chol-Jun Yu , Yun-Sim Kim , Yun-Hyok Kye , Chol-Ho Kim

Excellent conversion efficiencies of over 20 % and facile cell production have placed hybrid perovskites at the forefront of novel solar cell materials with CH3NH3PbI3 being its archetypal compound. The question why CH3NH3PbI3 has such…

Materials Science · Physics 2019-07-16 Joachim Breternitz , Frederike Lehmann , Sarah A. Barnett , Harriott Nowell , Susan Schorr

By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…

Materials Science · Physics 2016-12-06 Elena Zvereva , Damien Caliste , Pascal Pochet
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