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Journal of Synthetic Crystals ›› 2025, Vol. 54 ›› Issue (5): 850-856.DOI: 10.16553/j.cnki.issn1000-985x.2024.0280

• Research Articles • Previous Articles     Next Articles

Prediction of Monolayer C2B6 with Ultra-High Carrier Mobility

REN Longjun1(), CAI Shihu2, WANG Fuyuan1, JIANG Ping1   

  1. 1. School of Mechanical Engineering,Wanjiang University of Technology,Ma'anshan 243031,China
    2. School of Telecommunications Engineering,Wanjiang University of Technology,Ma'anshan 243031,China
  • Received:2024-10-26 Online:2025-05-15 Published:2025-05-28

Abstract: Two-dimensional materials have excellent electronic and optical properties, indicating their absolute advantage in the application of nanodevices. In this work, a novel two-dimensional material with a wrinkled structure (monolayer C2B6) was proposed, and its dynamic and thermal stability were calculated through first-principles simulations. It is interesting that monolayer C2B6 exhibits semiconductor behavior, while HSE06 calculation shows its ultra narrow bandgap of approximately 0.671 eV. The holes in monolayer C2B6 exhibit an ultra-high mobility of approximately 6 342 cm2·V-1·s-1 in the transport direction, which is greater than that of traditional transition metal disulfide materials. More importantly, the significant anisotropy of electron and hole mobility can separate photogenerated charges, indicating that monolayer C2B6 is an excellent photocatalyst. Then, new characteristics of light absorption were obtained, and anisotropic photocurrent also implies that monolayer C2B6 can be used as a potential optoelectronic device. Our research results provide theoretical guidance for the design and application of two-dimensional materials.

Key words: two-dimensional material; first-principles calculation; C2B6; mobility; optoelectronics

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