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Expanding the landscape of anti-MoS2 monolayers: computational exploration of stability and multifaceted properties across the periodic table

拓展anti-MoS2单层结构的疆域: 稳定性和功能性的 理论研究

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Abstract

Inspired by the distinctive structural and electronic properties of two-dimensional (2D) transition metal dichalcogenides (TMDs), we conducted comprehensive high-throughput first-principles computations to screen stable 2D chalcogenides X2T (X = transition metals Sc–Hg, totally 29 and main group elements Li–Ba, totally 37; T = S, Se, and Te) with anti-MoS2 configurations in both 1T and 2H phases. Among 396 evaluated candidates, the selected X2T monolayers (X = Sc, Fe, Y, Zr, Nb, Hf, Ta, IA elements Li–Fr, IIA elements Ca–Ra, N, In, Tl, and Te; T = S, Se, or Te) demonstrate outstanding thermodynamic, dynamic, mechanical properties, and thermal stabilities in 1T/1T′ or 2H phases. These anti-MoS2 variants exhibit diverse characteristics, serving as nonmagnetic/magnetic metals or nonmagnetic/antiferromagnetic semiconductors, often surpassing MoS2 in Young’s modulus and/or displaying negative Poisson’s ratios. Transition-metal-based monolayers show susceptibility to O2 oxidization, and some show high N2 dissociation activity. Oxygen/nitrogen-terminations can quench TM magnetism and increase band-gaps over their pristine counterparts. Notably, the 2H-Fe2S monolayer maintains robust antiferromagnetism upon O-termination. Moreover, TM-based X2T sheets demonstrate promise as efficient electrocatalysts for hydrogen evolution reactions. This study expands the diversity of 2D materials with new members and novel functional properties and broadens their potential applications.

摘要

受二维(2D)过渡金属硫族化合物(TMDs)独特结构和电子性质的 启发, 我们通过高通量第一性原理计算, 筛选了稳定的具有anti-MoS2结 构(1T和2H相)的2D硫族化合物X2T (X = 过渡金属Sc–Hg和主族元素 Li–Ba; T = S、Se和Te). 在经过评估的396个候选物中, 超过50个X2T (X = Sc, Fe, Y, Zr, Nb, Hf, Ta, IA元素Li–Fr, IIA元素Ca–Ra, N, In, Tl和 Te; T = S、Se或Te)单层材料在1T/1T′或2H相中表现出优异的热力学、 动力学、力学和热学稳定性. 这些anti-MoS2二维材料表现出多样的特 性, 可以是非磁性/磁性金属或非磁性/反铁磁性半导体, 杨氏模量常超 过MoS2, 并可能具有负泊松比. 基于过渡金属的单层容易被O2氧化, 其 中一些表现出高N2解离活性. 氧/氮表面饱和可以抑制过渡金属磁性并 增加材料的能带间隙. 值得注意的是, 在表面原子被氧饱和后, 2H-Fe2S 单层仍能保持强大的反铁磁性. 此外, 基于过渡金属的X2T薄片有望作 为高效析氢反应的电催化剂. 这项研究为二维材料领域增添了新成员, 提供了多样的性质与功能, 并拓宽了它们的潜在应用领域.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (11828401, 11964024 and 12364038), the “Grassland Talents” Project of the Inner Mongolia Autonomous Region (12000-12102613), as well as the Young Science and Technology Talents Cultivation Project of Inner Mongolia University (21200-5223708). We also thank the PARATEAR for the computational support.

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  1. These authors contributed equally to this work.

Authors and Affiliations

  1. School of Physical Science and Technology, Inner Mongolia University, Hohhot, 010021, China

    Fengyu Li  (李锋钰), Yu Liu  (刘宇) & Linke Yu  (余林珂)

  2. College of Physics and Electronic Information, Inner Mongolia Normal University, Hohhot, 011517, China

    Xiaodong Lv  (吕晓东)

  3. School of Materials Science and Engineering, Hebei University of Technology, Tianjin, 300130, China

    Peng Jin  (金朋)

  4. Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR, 00931, USA

    Zhongfang Chen  (陈中方)

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Contributions

Author contributions The initial idea was developed by Li F and Chen Z. Li F, Liu Y, Yu L, Lv X and Jin P performed the calculations under Chen Z’s supervision. All authors participated in the data analysis and writing and read the paper. Li F and Chen Z managed the project.

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Correspondence to Fengyu Li  (李锋钰) or Zhongfang Chen  (陈中方).

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Supporting Information Supporting data are available in the online version of the paper.

Fengyu Li received her PhD degree from Dalian University of Technology (2012) and University of Puerto Rico (2014). After spending two years at the University of Puerto Rico as a postdoc researcher, she served as a professor at Inner Mongolia University. Her research mainly focuses on low-dimensional materials design and simulation from the first-principles and machine learning.

Yu Liu obtained his master’s degree from Inner Mongolia University in 2020. After that, he continued his education as a PhD candidate under the supervision of Prof. Fengyu Li. His research focuses on theoretical design and physical property exploration of novel two-dimensional materials based on the first-principles calculations.

Linke Yu obtained his master’s degree from Inner Mongolia University in 2023 under the supervision of Prof. Fengyu Li. Afterward, he continued his PhD studies at the Southern University of Science and Technology under the supervision of Prof. Lei Li. His research interests include theoretical design and catalytic mechanism of novel nanomaterials based on the first-principles.

Xiaodong Lv received his PhD degree from Inner Mongolia University in 2020, and then had been a postdoctoral researcher at Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences for two years. He is currently serving as an associate professor at Inner Mongolia Normal University. His main research focuses on the theoretical investigation of structure design and low-dimensional energy storage materials and devices.

Zhongfang Chen earned his PhD degree from Nankai University in 2000, and joined the University of Puerto Rico in 2008. His laboratory focuses on computational studies of nanomaterials, aiming to design new materials for energy, environmental, and health applications. Dr. Chen’s group collaborates closely with experimental researchers, successfully turning theoretical predictions into real-world materials, and emphasizes high-throughput computations, machine learning, and big data to innovate in these fields.

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Expanding the landscape of anti-MoS2 monolayers: computational exploration of stability and multifaceted properties across the periodic table

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Li, F., Liu, Y., Yu, L. et al. Expanding the landscape of anti-MoS2 monolayers: computational exploration of stability and multifaceted properties across the periodic table. Sci. China Mater. 67, 1260–1272 (2024). https://doi.org/10.1007/s40843-024-2861-2

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