Scholarlink

<p>Graphene quantum dots (GQDs) exhibit promising electronic and optical properties, yet their wide band gap restricts practical applications in optoelectronics. In this work, we apply density functional theory (DFT) to investigate how NiO dimer doping influences the structural and electronic behavior of GQDs. Four distinct doping configurations (ortho, meta, para, and distant ortho) are examined to evaluate their impact on the band structure, dipole moment, charge distribution, and optical absorption. The results demonstrate a significant band gap reduction from 4.172&#xa0;eV to 0.829&#xa0;eV, enhanced electrical conductivity, and a redshift in optical absorption from the ultraviolet to visible and infrared regions. Moreover, NiO doping introduces strong charge polarization and structural distortion, leading to increased dipole moments and improved electronic sensitivity. These findings suggest that NiO-doped GQDs are promising candidates for next-generation optoelectronic applications, including photodetectors, infrared sensors, and nanoelectronic devices.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Engineering the Electronic and Optical Properties of Graphene Quantum Dots via NiO Dimer: A DFT Investigation

  • 期刊论文

  • 发表日期：

    2025年7月19日

查看全文
  • Salam Thamer Jalood,
  • Zainab Ali Abed Alhasani,
  • Fouad N. Ajeel

摘要

Graphene quantum dots (GQDs) exhibit promising electronic and optical properties, yet their wide band gap restricts practical applications in optoelectronics. In this work, we apply density functional theory (DFT) to investigate how NiO dimer doping influences the structural and electronic behavior of GQDs. Four distinct doping configurations (ortho, meta, para, and distant ortho) are examined to evaluate their impact on the band structure, dipole moment, charge distribution, and optical absorption. The results demonstrate a significant band gap reduction from 4.172 eV to 0.829 eV, enhanced electrical conductivity, and a redshift in optical absorption from the ultraviolet to visible and infrared regions. Moreover, NiO doping introduces strong charge polarization and structural distortion, leading to increased dipole moments and improved electronic sensitivity. These findings suggest that NiO-doped GQDs are promising candidates for next-generation optoelectronic applications, including photodetectors, infrared sensors, and nanoelectronic devices.