/Awesome2Dmaterials

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Awesome2Dmaterials Awesome

A curated list of resources dedicated to 2D materials.

Maintainers: Rongzhi Dong, Jianjun Hu from University of South Carolina

We are looking for more contributors and maintainers!

Contributing

Please feel free to pull requests

Table of Contents

Codes

  • Codes for examples and exercises in Richard Sutton and Andrew Barto's Reinforcement Learning: An Introduction

Researchers

Labs

Researchers

Theory

DFT simulation

Books

  • Richard Sutton and Andrew Barto, Reinforcement Learning: An Introduction (1st Edition, 1998) [Book] [Code]

Top Journals

Surveys

  • Understanding, discovery, and synthesis of 2D materials enabled by machine learning [Paper]
  • The Role of Machine Learning in the Understanding and Design of Materials. JACS 2022 [paper]

Papers / Thesis

Foundational Papers

  • Marvin Minsky. Steps toward Artificial Intelligence, Proceedings of the IRE, 1961. [DOI] [Paper] (discusses issues in RL such as the "credit assignment problem")

Recent Papers

  • Wang, Hai-Chen, Jonathan Schmidt, Miguel AL Marques, Ludger Wirtz, and Aldo H. Romero. "Symmetry-based computational search for novel binary and ternary 2D materials." arXiv preprint arXiv:2212.03975 (2022).[paper] -Zichi, Laura, et al. "Physically informed machine-learning algorithms for the identification of two-dimensional atomic crystals." arXiv preprint arXiv:2212.00667 (2022).[papper]

  • Haastrup, Sten, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S. Schmidt, Nicki F. Hinsche, Morten N. Gjerding et al. "The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals." 2D Materials 5, no. 4 (2018): 042002. [paper] [C2DB]

  • Gjerding, Morten Niklas, Alireza Taghizadeh, Asbjørn Rasmussen, Sajid Ali, Fabian Bertoldo, Thorsten Deilmann, Nikolaj Rørbæk Knøsgaard et al. "Recent progress of the computational 2D materials database (C2DB)." 2D Materials 8, no. 4 (2021): 044002.[paper][C2DB]

  • Mounet, Nicolas, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Sohier et al. "Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds." Nature nanotechnology 13, no. 3 (2018): 246-252.[paper] [MC2D]

  • Zhou, Jun, Lei Shen, Miguel Dias Costa, Kristin A. Persson, Shyue Ping Ong, Patrick Huck, Yunhao Lu et al. "2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches." Scientific data 6, no. 1 (2019): 1-10.[paper] [2DMatPedia](Univ. of Singapore)

  • Sorkun, Murat Cihan, Séverin Astruc, J. M. Koelman, and Süleyman Er. "An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery." npj Computational Materials 6, no. 1 (2020): 1-10.[paper][code][V2DB]

  • Friedrich, Rico, Mahdi Ghorbani-Asl, Stefano Curtarolo, and Arkady V. Krasheninnikov. "Data-driven quest for two-dimensional non-van der Waals materials." Nano Letters 22, no. 3 (2022): 989-997. [paper]

  • Lyngby, Peder, and Kristian Sommer Thygesen. "Data-driven discovery of novel 2D materials by deep generative models." arXiv preprint arXiv:2206.12159 (2022).[paper]

  • Vahdat, Mohammad Tohidi, Kumar Agrawal Varoon, and Giovanni Pizzi. "Machine-learning accelerated identification of exfoliable two-dimensional materials." arXiv preprint arXiv:2207.12118 (2022).[paper][Materials Cloud]

  • Shen, Lei, Jun Zhou, Tong Yang, Ming Yang, and Yuan Ping Feng. "High-Throughput Computational Discovery and Intelligent Design of Two-Dimensional Functional Materials for Various Applications." Accounts of Materials Research (2022).[paper]

  • Wang, Yanchao, Maosheng Miao, Jian Lv, Li Zhu, Ketao Yin, Hanyu Liu, and Yanming Ma. "An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm." The Journal of chemical physics 137, no. 22 (2012): 224108.[paper]

  • Miró, Pere, Martha Audiffred, and Thomas Heine. "An atlas of two-dimensional materials." Chemical Society Reviews 43, no. 18 (2014): 6537-6554.[paper]

  • Bassman, Lindsay, Pankaj Rajak, Rajiv K. Kalia, Aiichiro Nakano, Fei Sha, Jifeng Sun, David J. Singh et al. "Active learning for accelerated design of layered materials." npj Computational Materials 4, no. 1 (2018): 1-9.[paper]

  • Gao, Pengyue, Bo Gao, Shaohua Lu, Hanyu Liu, Jian Lv, Yanchao Wang, and Yanming Ma. "Structure search of two-dimensional systems using CALYPSO methodology." Frontiers of Physics 17, no. 2 (2022): 1-14.[paper]

  • Shen, Zhen-Xiong, Chuanxun Su, and Lixin He. "High-throughput computation and structure prototype analysis for two-dimensional ferromagnetic materials." npj Comput Mater 8, 132 (2022).[paper]

  • Bu, Saiyu, Nan Yao, Michelle A. Hunter, Debra J. Searles, and Qinghong Yuan. "Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration." npj Computational Materials 6, no. 1 (2020): 1-8.[paper]

  • Kabiraj, Arnab, Mayank Kumar, and Santanu Mahapatra. "High-throughput discovery of high Curie point two-dimensional ferromagnetic materials." npj Computational Materials 6, no. 1 (2020): 1-9.[paper]

  • Fung, Victor, Jiaxin Zhang, Guoxiang Hu, Panchapakesan Ganesh, and Bobby G. Sumpter. "Inverse design of two-dimensional materials with invertible neural networks." npj Computational Materials 7, no. 1 (2021): 1-9.[paper]

  • Qian, Chen, Ke Zhou, Yunhai Xiong, Xiang Chen, and Zhi Li. "High-Throughput Discovery and Investigation of Auxetic Two-Dimensional Crystals." Chemistry of Materials (2022).[paper]

  • Zeng, Mengqi, Jinxin Liu, Lu Zhou, Rafael G. Mendes, Yongqi Dong, Min-Ye Zhang, Zhi-Hao Cui et al. "Bandgap tuning of two-dimensional materials by sphere diameter engineering." Nature Materials 19, no. 5 (2020): 528-533.[paper]

  • Banik, Suvo, Troy David Loeffler, Rohit Batra, Harpal Singh, Mathew J. Cherukara, and Subramanian KRS Sankaranarayanan. "Learning with Delayed Rewards—A Case Study on Inverse Defect Design in 2D Materials." ACS Applied Materials & Interfaces 13, no. 30 (2021): 36455-36464.[paper]

  • Malyi, Oleksandr I., Kostiantyn V. Sopiha, and Clas Persson. "Energy, phonon, and dynamic stability criteria of two-dimensional materials." ACS applied materials & interfaces 11, no. 28 (2019): 24876-24884.[paper]

  • Butler, Sheneve Z., Shawna M. Hollen, Linyou Cao, Yi Cui, Jay A. Gupta, Humberto R. Gutiérrez, Tony F. Heinz et al. "Progress, challenges, and opportunities in two-dimensional materials beyond graphene." ACS nano 7, no. 4 (2013): 2898-2926.[paper]

  • Zhang, Xu, An Chen, and Zhen Zhou. "High‐throughput computational screening of layered and two‐dimensional materials." Wiley Interdisciplinary Reviews: Computational Molecular Science 9, no. 1 (2019): e1385.[paper]

  • Ryu, Byunghoon, Luqing Wang, Haihui Pu, Maria KY Chan, and Junhong Chen. "Understanding, discovery, and synthesis of 2D materials enabled by machine learning." Chemical Society Reviews (2022).[paper]

  • Miao, Naihua, and Zhimei Sun. "Computational design of two‐dimensional magnetic materials." Wiley Interdisciplinary Reviews: Computational Molecular Science 12, no. 2 (2022): e1545.[paper]

  • Tang, Xiao, Aijun Du, and Liangzhi Kou. "Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective." Wiley Interdisciplinary Reviews: Computational Molecular Science 8, no. 4 (2018): e1361.[paper]

  • Schleder, Gabriel R., Bruno Focassio, and Adalberto Fazzio. "Machine learning for materials discovery: Two-dimensional topological insulators." Applied Physics Reviews 8, no. 3 (2021): 031409.[paper]

  • Cai, Xingke, Yuting Luo, Bilu Liu, and Hui-Ming Cheng. "Preparation of 2D material dispersions and their applications." Chemical Society Reviews 47, no. 16 (2018): 6224-6266.[paper]

  • Zhao, Jijun, Hongsheng Liu, Zhiming Yu, Ruge Quhe, Si Zhou, Yangyang Wang, Cheng Cheng Liu et al. "Rise of silicene: A competitive 2D material." Progress in Materials Science 83 (2016): 24-151.[paper]

  • Tan, Teng, Xiantao Jiang, Cong Wang, Baicheng Yao, and Han Zhang. "2D material optoelectronics for information functional device applications: status and challenges." Advanced Science 7, no. 11 (2020): 2000058.[paper]

  • Rosenberger, Matthew R., Hsun-Jen Chuang, Kathleen M. McCreary, Aubrey T. Hanbicki, Saujan V. Sivaram, and Berend T. Jonker. "Nano-“squeegee” for the creation of clean 2D material interfaces." ACS applied materials & interfaces 10, no. 12 (2018): 10379-10387.[paper]

  • Yedukondalu, N., Aamir Shafique, S. C. Rakesh Roshan, Mohamed Barhoumi, Rajmohan Muthaiah, Lars Ehm, John B. Parise, and Udo Schwingenschlögl. "Lattice Instability and Ultralow Lattice Thermal Conductivity of Layered PbIF." ACS Applied Materials & Interfaces (2022).[paper]

  • Huang, Xiaohe, Chunsen Liu, and Peng Zhou. "2D semiconductors for specific electronic applications: from device to system." npj 2D Materials and Applications 6, no. 1 (2022): 1-19.[paper]

  • JJin, Hao, Xiaoxing Tan, Tao Wang, Yunjin Yu, and Yadong Wei. "Discovery of Two-Dimensional Multinary Component Photocatalysts Accelerated by Machine Learning." The Journal of Physical Chemistry Letters 13, no. 31 (2022): 7228-7235.[paper]

  • Bhattacharya, Anupam, Ivan Timokhin, Ratnamala Chatterjee, Qian Yang, and Artem Mishchenko. "Machine learning approach to genome of two-dimensional materials with flat electronic bands." arXiv preprint arXiv:2207.09444 (2022).[paper]

  • Moustafa, Hadeel, Peter Mahler Larsen, Morten N. Gjerding, Jens Jørgen Mortensen, Kristian S. Thygesen, and Karsten W. Jacobsen. "Computational exfoliation of atomically thin one-dimensional materials with application to Majorana bound states." Physical Review Materials 6, no. 6 (2022): 064202. [paper]

  • Deng, Jun, Jinbo Pan, Yanfang Zhang, Yuhui Li, Wenhan Dong, Jiatao Sun, and Shixuan Du. "Screening and Design of Bipolar Magnetic-Semiconducting Monolayers and Heterostructures." ACS Applied Electronic Materials 4, no. 7 (2022): 3232-3239.[paper]

  • Zhang, Yannan, Yan Zhao, Hongying Hou, and Xiao-Hua Yu. "Data-Driven Design of a High-Performance, Two-Dimensional Graphene-Based Seawater Desalination Membrane."[paper]

  • Wang, Rongyan, Zhenbin Wang, Lingxia Zhang, Qiang Wang, Zhengliang Zhao, Weimin Huang, and Jianlin Shi. "Computation-Aided Discovery and Synthesis of 2D PrOBr Photocatalyst." ACS Energy Letters 7 (2022): 1980-1986.[paper]

  • Kastuar, S. M., C. E. Ekuma, and Z-L. Liu. "Efficient prediction of temperature-dependent elastic and mechanical properties of 2D materials." Scientific reports 12, no. 1 (2022): 1-8.[paper] [focus on property prediction of layered/2D materials]

  • Jeon, Sunam, and Youngkuk Kim. "Two-dimensional weak topological insulators in inversion-symmetric crystals." Physical Review B 105, no. 12 (2022): L121101.[paper]

  • Li, Shunning, Zhefeng Chen, Zhi Wang, Mouyi Weng, Jianyuan Li, Mingzheng Zhang, Jing Lu, Kang Xu, and Feng Pan. "Graph-based discovery and analysis of atomic-scale one-dimensional materials." National Science Review 9, no. 6 (2022): nwac028.[paper]

  • Nascimento, Gabriel M., Elton Ogoshi, Adalberto Fazzio, Carlos Mera Acosta, and Gustavo M. Dalpian. "High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds." Scientific data 9, no. 1 (2022): 1-18.[paper]

  • Zheng, Weiran, and Lawrence Yoon Suk Lee. "Beyond sonication: Advanced exfoliation methods for scalable production of 2D materials." Matter (2022).[paper]

  • Kabiraj, Arnab, and Santanu Mahapatra. "High-throughput assessment of two-dimensional electrode materials for energy storage devices." Cell Reports Physical Science 3, no. 1 (2022): 100718.[paper]

  • Sherrell, Peter C., Marco Fronzi, Nick A. Shepelin, Alexander Corletto, David A. Winkler, Mike Ford, Joseph G. Shapter, and Amanda V. Ellis. "A bright future for engineering piezoelectric 2D crystals." Chemical Society Reviews (2022).[paper]

  • Lu, Shuaihua, Qionghua Zhou, Yilv Guo, and Jinlan Wang. "On-the-fly interpretable machine learning for rapid discovery of two-dimensional ferromagnets with high Curie temperature." Chem 8, no. 3 (2022): 769-783.[paper]

  • Wan, Zhongyu, and Quan-De Wang. "Machine Learning Prediction of the Exfoliation Energies of Two-Dimension Materials via Data-Driven Approach." The Journal of Physical Chemistry Letters 12, no. 46 (2021): 11470-11475.[paper]

  • Stanev, Valentin, Kamal Choudhary, Aaron Gilad Kusne, Johnpierre Paglione, and Ichiro Takeuchi. "Artificial intelligence for search and discovery of quantum materials." Communications Materials 2, no. 1 (2021): 1-11.[paper]

Methods

  • Dynamic Programming (DP):
    • Christopher J. C. H. Watkins, Learning from Delayed Rewards, Ph.D. Thesis, Cambridge University, 1989. [Thesis]
  • Monte Carlo:
    • Andrew Barto, Michael Duff, Monte Carlo Inversion and Reinforcement Learning, NIPS, 1994. [Paper]
    • Satinder P. Singh, Richard S. Sutton, Reinforcement Learning with Replacing Eligibility Traces, Machine Learning, 1996. [Paper]

Applications

layered exotic superior materials

Superconductors

  • You, J. Y., Gu, B., Su, G., & Feng, Y. P. (2021). Two-dimensional topological superconductivity candidate in a van der Waals layered material. Physical Review B, 103(10), 104503. [paper]
  • Engineering symmetry breaking in 2D layered materials. [paper]
  • Lado, J. L., & Liljeroth, P. (2021). A layered unconventional superconductor. Nature Physics, 17(12), 1287-1288. [paper]

Thermoelectric materials

  • Su, Lizhong, Dongyang Wang, Sining Wang, Bingchao Qin, Yuping Wang, Yongxin Qin, Yang Jin, Cheng Chang, and Li-Dong Zhao. "High thermoelectric performance realized through manipulating layered phonon-electron decoupling." Science 375, no. 6587 (2022): 1385-1389. paper
  • A promising thermoelectrics In4SnSe4 with a wide bandgap and cubic structure composited by layered SnSe and In4Se3
  • Remarkable electron and phonon transports in low-cost SnS: A new promising thermoelectric material

Piezoelectric materials

  • Induced giant piezoelectricity in centrosymmetric oxides. Science 2022 [Paper]

Quantum materials

  • Artificial intelligence for search and discovery of quantum materials [paper]
  • Liu, Xiaolong, and Mark C. Hersam. "2D materials for quantum information science." Nature Reviews Materials 4, no. 10 (2019): 669-684.
  • Understanding Heterogeneities in Quantum Materials
  • Quantum materials discovery from a synthesis perspective [paper]
  • The 2021 quantum materials roadmap [paper]
  • Understanding doping of quantum materials

Codes

Tutorials / Websites

Databases

Open Source Materials Informatics Platforms

valuable Contributors👩‍💻👨‍💻 :