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1. Formation of Stable Metal Halide Perovskite/Perovskite Heterojunctions

   https://doi.org/10.1021/acsenergylett.0c01609  

   Clark, Catherine P.; Mann, Jennifer E.; Bangsund, John S.; Hsu, Wan-Ju; Aydil, Eray S.; Holmes, Russell J. (November 2020, ACS Energy Letters)
2. Two-Dimensional Halide Pb-Perovskite–Double Perovskite Epitaxial Heterostructures

   https://doi.org/10.1021/jacs.3c06127  

   Singh, Ajeet; Yuan, Biao; Rahman, Md. Habibur; Yang, Hanjun; De, Angana; Park, Jee Yung; Zhang, Shuchen; Huang, Libai; Mannodi-Kanakkithodi, Arun; Pennycook, Timothy J.; et al (September 2023, Journal of the American Chemical Society)
3. Optical modeling of wide-bandgap perovskite and perovskite/silicon tandem solar cells using complex refractive indices for arbitrary-bandgap perovskite absorbers

   https://doi.org/10.1364/OE.26.027441  

   Manzoor, Salman; Häusele, Jakob; Bush, Kevin A.; Palmstrom, Axel F.; Carpenter, Joe; Yu, Zhengshan J.; Bent, Stacey F.; Mcgehee, Michael D.; Holman, Zachary C. (October 2018, Optics Express)
4. Perovskite‐Derivative Valleytronics

   https://doi.org/10.1002/adma.202004111  

   Liang, Jia; Fang, Qiyi; Wang, Hua; Xu, Rui; Jia, Shuai; Guan, Yuxuan; Ai, Qing; Gao, Guanhui; Guo, Hua; Shen, Kaijun; et al (October 2020, Advanced Materials)

   Abstract Halide perovskites are revolutionizing the renewable energy sector owing to their high photovoltaic efficiency, low manufacturing cost, and flexibility. Their remarkable mobility and long carrier lifetime are also valuable for information technology, but fundamental challenges like poor stability under an electric field prevent realistic applications of halide perovskites in electronics. Here, it is discovered that valleytronics is a promising route to leverage the advantages of halide perovskites and derivatives for information storage and processing. The synthesized all‐inorganic lead‐free perovskite derivative, Cs₃Bi₂I₉, exhibits strong light–matter interaction and parity‐dependent optically addressable valley degree of freedom. Robust optical helicity in all odd‐layer‐number crystals with inversion symmetry breaking is observed, indicating excitonic coherence extending well beyond 11 layers. The excellent optical and valley properties of Cs₃Bi₂I₉arise from the unique parallel bands, according to first principles calculations. This discovery points to new materials design principles for scalable valleytronic devices and demonstrates the promise of perovskite derivatives beyond energy applications. 

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5. Dataset of theoretical multinary perovskite oxides

   https://doi.org/10.1038/s41597-023-02127-w  

   Bare, Zachary J.; Morelock, Ryan J.; Musgrave, Charles B. (December 2023, Scientific Data)

   Abstract Perovskite oxides (ternary chemical formula ABO₃) are a diverse class of materials with applications including heterogeneous catalysis, solid-oxide fuel cells, thermochemical conversion, and oxygen transport membranes. However, their multicomponent (chemical formula$${A}_{x}{A}_{1-x}^{\text{'}}{B}_{y}{B}_{1-y}^{\text{'}}{O}_{3}$$ $A_x{A}_{1-x}^{\text{'}}{B}_y{B}_{1-y}^{\text{'}}{O}_3$) chemical space is underexplored due to the immense number of possible compositions. To expand the number of computed$${A}_{x}{A}_{1-x}^{{\prime} }{B}_{y}{B}_{1-y}^{{\prime} }{O}_{3}$$ $A_x{A}_{1-x}^{\prime }{B}_y{B}_{1-y}^{\prime }{O}_3$compounds we report a dataset of 66,516 theoretical multinary oxides, 59,708 of which are perovskites. First, 69,407$${A}_{0.5}{A}_{0.5}^{{\prime} }{B}_{0.5}{B}_{0.5}^{{\prime} }{O}_{3}$$ $A_{0.5}{A}_{0.5}^{\prime }{B}_{0.5}{B}_{0.5}^{\prime }{O}_3$compositions were generated in thea⁻b⁺a⁻Glazer tilting mode using the computationally-inexpensive Structure Prediction and Diagnostic Software (SPuDS) program. Next, we optimized these structures with density functional theory (DFT) using parameters compatible with the Materials Project (MP) database. Our dataset contains these optimized structures and their formation (ΔH_f) and decomposition enthalpies (ΔH_d) computed relative to MP tabulated elemental references and competing phases, respectively. This dataset can be mined, used to train machine learning models, and rapidly and systematically expanded by optimizing more SPuDS-generated$${A}_{0.5}{A}_{0.5}^{{\prime} }{B}_{0.5}{B}_{0.5}^{{\prime} }{O}_{3}$$ $A_{0.5}{A}_{0.5}^{\prime }{B}_{0.5}{B}_{0.5}^{\prime }{O}_3$perovskite structures using MP-compatible DFT calculations. 

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