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<p>Diamond is renowned for its excellent physical and chemical properties and is regarded as a wide-bandgap semiconductor material. However, the excessive width of its intrinsic bandgap, which is 5.47 eV, severely hinders its extensive application in the field of electronic devices. Based on the first-principles theory, this paper uses the CASTEP module to conduct meticulous and systematic calculations on the electronic structures and optical properties of fluorine-doped diamonds at different concentrations. The comprehensive calculation results vividly show that, in terms of electrical properties, the introduction of fluorine atoms triggers the formation of an intermediate impurity band in the diamond lattice, which facilitates electron transition and leads to the formation of F–C covalent bonds. In terms of optical properties, this change significantly enhances the light absorption capacity of diamond in the visible light range, effectively overcoming the poor absorption properties of undoped diamonds in this wavelength range. Among the different doping ratios studied, diamond with an F:C doping ratio of 1:31 exhibits the best performance.</p>

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First-Principles Calculation of Electronic Structure and Optical Properties of F-Doped Diamond

  • 期刊论文

  • 发表日期：

    2025年5月13日

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  • Jianbo Yin,
  • Wenjing Zhang

摘要

Diamond is renowned for its excellent physical and chemical properties and is regarded as a wide-bandgap semiconductor material. However, the excessive width of its intrinsic bandgap, which is 5.47 eV, severely hinders its extensive application in the field of electronic devices. Based on the first-principles theory, this paper uses the CASTEP module to conduct meticulous and systematic calculations on the electronic structures and optical properties of fluorine-doped diamonds at different concentrations. The comprehensive calculation results vividly show that, in terms of electrical properties, the introduction of fluorine atoms triggers the formation of an intermediate impurity band in the diamond lattice, which facilitates electron transition and leads to the formation of F–C covalent bonds. In terms of optical properties, this change significantly enhances the light absorption capacity of diamond in the visible light range, effectively overcoming the poor absorption properties of undoped diamonds in this wavelength range. Among the different doping ratios studied, diamond with an F:C doping ratio of 1:31 exhibits the best performance.