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<p>Hexagonal boron nitride (h-BN) has received more attention due to its good stability and wide applications. A comprehensive study of h-ScN materials similar to h-BN has been performed using density functional theory, covering aspects from electronic structure to physical properties. The band gap calculated with the HSE06 (Hybrid Screened Exchange 06) functional of VASP (Vienna Ab initio Simulation Package) is 2.903&#xa0;eV. From the perspectives of phonon spectra, elastic constants matrix, and thermodynamics, h-ScN material exhibits lattice dynamical, mechanical, and thermal stability. The carrier mobilities in ScN are generally high but anisotropic, with a range of 30–6329 cm<sup>2</sup>&#xa0;V<sup>−1</sup>&#xa0;s<sup>−1</sup>. Subsequently, the property regulation of the sheet structure, ribbon structure, and tube structure of the material was investigated. So ScN materials have potential applications in fields such as electronics, optoelectronics, and stress sensors.</p>

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Electronic structure and property modulation of h-ScN nanomaterials

  • 期刊论文

  • 发表日期：

    2026年1月16日

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  • Shengqian Ma,
  • Jian Zhao,
  • Jingfang Tan,
  • Mei Zhu,
  • Yun Yan

摘要

Hexagonal boron nitride (h-BN) has received more attention due to its good stability and wide applications. A comprehensive study of h-ScN materials similar to h-BN has been performed using density functional theory, covering aspects from electronic structure to physical properties. The band gap calculated with the HSE06 (Hybrid Screened Exchange 06) functional of VASP (Vienna Ab initio Simulation Package) is 2.903 eV. From the perspectives of phonon spectra, elastic constants matrix, and thermodynamics, h-ScN material exhibits lattice dynamical, mechanical, and thermal stability. The carrier mobilities in ScN are generally high but anisotropic, with a range of 30–6329 cm2 V−1 s−1. Subsequently, the property regulation of the sheet structure, ribbon structure, and tube structure of the material was investigated. So ScN materials have potential applications in fields such as electronics, optoelectronics, and stress sensors.