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MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials

MatHub-2d: 二维材料输运数据库及其高迁移率二维 半导体材料高通量筛选应用

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Abstract

Two-dimensional materials (2DMs) provide remarkable physical and chemical properties not found in other classes of materials. A crucial property for electronic device applications is carrier mobility. We report the use of high-throughput computational screening to discover high-mobility 2DM semiconductors. The results are based on a newly developed MatHub-2d database containing structural information and ab initio data on ~1900 2DM entries. Search criteria based on the band gap, magnetism, elasticity, and deformation potential are used. Following an initial screening, which leaves 133 candidates, we evaluate mobilities based on the deformation potential method and Boltzmann transport theory. Finally, we predict 19 2DMs with high mobilities (>103 cm2 V−1 s−1) at room temperature and good dynamic stability. These compounds have favorable mobilities due to combinations of small deformation potential constants, large elastic moduli, and small effective masses. Notably, there are two types of compounds, particularly BX (X = P, As, Sb) and ZO2 (Z = Ge, Sn, Pb), with in-plane isotropic high mobilities. Flower-like chemical bonds benefit good p-type and n-type electrical transport in BX, while Z-O antibonding states cause favorable electron conduction in ZO2-type 2DMs. In addition to these 2DMs, Si2P2, Ga2O2, and Ge2N2 also exhibit high electron mobilities, which have never been reported. The predicted high-mobility 2DMs provide new opportunities for semiconductor electronic devices.

摘要

**些年来二维材料因其独特的物理化学性质引起了广泛关注. 载流子迁移率是材料在电子设备应用中最重要的特性之一. 在本文中, 我们介绍了如何通过高通量计算筛选来发现高迁移率二维半导体材料. 基于最**开发的MatHub-2d数据库(包含约1900个二维材料的结构信息及其第一性原理计算结果), 以带隙、 磁性、 弹性模量和形变势作为搜索标准, 通过初步筛选, 得到133个候选者. 对这些体系, 我们使用形变势方法和玻尔兹曼输运理论预测了迁移率. 最终, 我们预测19种二维材料在室温下(300 K)具有高迁移率(>103 cm−2 V−1 s−1)和良好的稳定性. 这些材料高迁移率的来源主要是较小的形变势常数、 较大的弹性模量, 以及较小的有效质量. 其中有两种类型的化合物值得关注, BX (X = P, As, Sb)和ZO2 (Z = Ge, Sn, Pb), 它们具有面内各向同性高迁移率. BX中“flower-like”化学键有利于p型和n型电输运, 而Z–O反键态是ZO2型二维材料良好电子传导的原因. 除了这些二维材料, Si2P2、 Ga2O2、 Ge2N2等同样也表现出高的电子迁移率. 这些高迁移率二维材料在新型半导体电子器件中具有潜在的应用前景.

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Acknowledgements

This work was supported by the National Key Research and Development Program of China (2021YFB3502200, 2018YFB0703600, and 2019YFA0704901), the National Natural Science Foundation of China (52172216, 92163212, and 12174242), and the Key Research Project of Zhejiang Laboratory (2021PE0AC02). Zhang W also acknowledges the support from Guangdong Innovation Research Team Project (2017ZT07C062), Guangdong Provincial Key-Lab program (2019B030301001), and Shenzhen Municipal Key-Lab program (ZDSYS20190902092905285). Part of the computing resources are supported by the Center for Computational Science and Engineering at Southern University of Science and Technology.

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Authors and Affiliations

  1. Materials Genome Institute, Shanghai University, Shanghai, 200444, China

    Mingjia Yao  (姚明佳), Jialin Ji  (计嘉琳), Zhenyu Zhu  (朱振宇), Jun-Yi Ge  (葛军饴), **yang **  (奚晋扬) & Jiong Yang  (杨炯)

  2. State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai, 200050, China

    **n Li  (**鑫)

  3. Zhejiang Laboratory, Hangzhou, 311100, China

    Jun-Yi Ge  (葛军饴), **yang **  (奚晋扬) & Jiong Yang  (杨炯)

  4. Department of Physics and Astronomy, University of Missouri, Columbia, MO, 65211, USA

    David J. Singh

  5. Department of Materials Science and Engineering and Shenzhen Institute for Quantum Science & Technology, Southern University of Science and Technology, Shenzhen, 518055, China

    Wenqing Zhang  (张文清)

  6. Shenzhen Municipal Key-Lab for Advanced Quantum Materials and Devices and Guangdong Provincial Key Lab for Computational Science and Materials Design, Southern University of Science and Technology, Shenzhen, 518055, China

    Wenqing Zhang  (张文清)

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  1. Mingjia Yao  (姚明佳)
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  2. Jialin Ji  (计嘉琳)
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  8. Jiong Yang  (杨炯)
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Contributions

Author contributions The initial idea was developed by ** J and Yang J. Yao M performed the high-throughput calculations, produced the dataset, and developed the web UI. The data processing algorithms were developed and tested by Li X. All authors participated in the data analysis, writing and proofreading of the paper. Yang J managed the project.

Corresponding authors

Correspondence to **yang **  (奚晋扬), Jiong Yang  (杨炯) or Wenqing Zhang  (张文清).

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Supplementary information Supporting data are available in the online version of the paper.

Mingjia Yao received his BSs degree from Qingdao University of Science and Technology (2017). He is a PhD student at the Materials Genome Institute, Shanghai University. His research focuses on the first principles high-throughput calculations in two-dimensional materials.

**yang ** received his PhD degree from Tsinghua University (2014), China. After that, he was a postdoctor at Fudan University (2014–2016), China. He became an associate professor of Shanghai University in 2021. His research interest is the charge transport and thermoelectric properties in nano-materials from first-principles.

Jiong Yang received his PhD degree from Shanghai Institute of Ceramics, Chinese Academy of Sciences (2009), where he worked for two years after graduation. He was a postdoctoral follow at the University of Washington, USA, before the current job title as a professor at Shanghai University. His research focuses on the theoretical understanding of the electron and phonon transport in semiconductors, high-throughput calculations and machine learning, as well as optimization and design of novel thermoelectric materials.

Wenqing Zhang is a professor in physics and materials science, graduated from **amen University and obtained a PhD degree at Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences in 1992. Then, he worked at a few research institutions in Europe and America. He joined the Southern University of Science and Technology in 2017. Prof. Zhang’s research interests cover energy conversion and storage materials including thermoelectric and Li-battery materials, computational materials science, and interface-related phenomena.

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MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials

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Yao, M., Ji, J., Li, X. et al. MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials. Sci. China Mater. 66, 2768–2776 (2023). https://doi.org/10.1007/s40843-022-2401-3

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