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Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-,…

Materials Science · Physics 2025-10-10 Muhammad Imran , Sikander Azam , Qaiser Rafiq , Amin Ur Rahman

Inorganic ferroelectric perovskite oxides are more stable than hybrid perovskites. However, their solar energy harvest efficiency is not so good. Here, by constructing a series of BiFeO3 based devices (solar cells), we investigated three…

Materials Science · Physics 2020-03-27 Chao He , Guocai Liu , Huiyan Zhao , Kun Zhao , Zuju Ma , Xingtao An

Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photo-battery device. Here, we investigate Li ions…

Materials Science · Physics 2024-03-05 Wei Wei , Julian Gebhardt , Daniel F. Urban , Christian Elsässer

Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions…

Materials Science · Physics 2021-09-03 Rahul Singh , Prashant Singh , Ganesh Balasubramania

Lead halide perovskite solar cells have recently emerged as a very promising photovoltaic technology due to their excellent power conversion efficiencies; however, the toxicity of lead and the poor stability of perovskite materials remain…

Materials Science · Physics 2017-03-10 Xiaolei Li , Xiangli Zhong , Yue Hu , Bochao Li , Yusong Sheng , Yang Zhang , Chao Weng , Ming Feng , Hongwei Han , Jinbin Wang

Bulk photovoltaic effect in noncentrosymmetric materials is a fundamental and significant property that holds potential for high-efficiency energy harvesting, such as photoelectric application and photocatalysis. Here, based on first…

Materials Science · Physics 2024-05-14 Keyu An , Zhuang Qian , Haoqiang Ai , Zhichao Yu , Shuangpeng Wang , Hui Pan

Long carrier lifetimes and diffusion lengths form the basis for the successful application of the organic-inorganic perovskite (CH$_3$NH$_3$)PbI$_3$ in solar cells and lasers. The mechanism behind the long carrier lifetimes is still not…

Due to the photo-instability and hysteresis of TiO$_2$ electron transport layer (ETL) in perovskite solar cells (PSCs), novel electron transport materials are highly demanded. Here, we show ideal band alignment between La-doped BaSnO$_3$…

Materials Science · Physics 2018-08-23 Chang Woo Myung , Geunsik Lee , Kwang S. Kim

Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first principles the…

Materials Science · Physics 2016-12-16 Wissam A. Saidi , Samuel Poncé , Bartomeu Monserrat

The microscopic origin of the remarkable optoelectronic properties of one of the most studied contemporary materials remains unclear. Here, we identify the existence of magnetic interactions between intermolecular proton orbitals in…

Materials Science · Physics 2024-05-16 Lei Meng , Miao Miao Zhao , Yi Yang Xu , Chu Xin Peng , Yang Yang , Tian Tian Xing , Peng Ren , Fei Yen

The application of ferroelectric materials (i.e. solids that exhibit spontaneous electric polarisation) in solar cells has a long and controversial history. This includes the first observations of the anomalous photovoltaic effect (APE) and…

Materials Science · Physics 2015-03-06 Keith T. Butler , Jarvist M. Frost , Aron Walsh

The alloy strategy through A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorber, the…

Materials Science · Physics 2021-10-08 Hongxia Zhong , Chunbao Feng , Hai Wang , Dan Han , Guodong Yu , Wenqi Xiong , Yunhai Li , Mao Yang , Gang Tang , Shengjun Yuan

Defects in organic-inorganic hybrid perovskites (OIHPs) greatly influence their optoelectronic properties. Identification and better understanding of defects existing in OIHPs is an essential step towards fabricating high-performance…

Advances in opto-electronics require the development of materials with novel and engineered characteristics. A class of materials that has garnered tremendous interest is metal-halide perovskites, stimulated by meteoric increases in…

Optoelectronics based on metal halide perovskites (MHPs) have shown substantial promise, following more than a decade of research. For prime routes of commercialization such as tandem solar cells, optical modeling is essential for…

Applied Physics · Physics 2023-05-24 Christopher G. Bailey , Giacomo M. Piana , Pavlos G. Lagoudakis

Structural stability, electronic structure and optical properties of CH3NH3BaI3 hybrid perovskite is examined both from theory as well as experiment. Solution-processed thin films of CH3NH3BaI3 exhibited a high band gap of approximately…

Materials Science · Physics 2016-11-30 Akash Kumar , K. R. Balasubramaniam , Jiban Kangsabanik , Vikram , Aftab Alam

We use density functional theory methods to study the electronic structures of a series of $s-p$ cubic perovskites $ABX_{3}$: the experimentally available SrBiO$_{3}$, BaBiO$_{3}$, BaSbO$_3$, CsTlF$_{3}$, and CsTlCl$_{3}$, as well as the…

Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials for applications in photovoltaic solar cells with conversion efficiency above 20 \%. Recent experiments have synthesized ultra-thin two-dimensional (2D)…

Materials Science · Physics 2018-12-12 Alejandro Molina-Sánchez

Pb-based perovskites are considered to be the most efficient materials for energy harvest. However, real-time application is limited because of their toxicity. As a result, lead-free perovskites that offer similar advantages are potential…

With rapidly growing photoconversion efficiencies, hybrid perovskite solar cells have emerged as promising contenders for next generation, low-cost photovoltaic technologies. Yet, the presence of nanoscale defect clusters, that form during…