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<p>This study explores the effects of niobium (Nb) and tantalum (Ta) doping on silicene, utilizing both substitutional and adsorption methods within density functional theory (DFT). The findings indicate that Nb causes more significant lattice distortions and enhanced stability in both substitutional and two-atom adsorption scenarios, whereas Ta demonstrates greater stability in single-atom adsorption. Substitutional doping results in half-metallicity, while adsorption leads to metallic behavior. Magnetic analyses reveal antiferromagnetic ordering in substitutional systems and ferromagnetism in two-atom adsorption configurations. Optical studies indicate tunable dielectric response, absorption properties, and plasmonic features, suggesting potential applications in spintronics, optoelectronics, and chemical sensing. Additionally, the retention of metallic characteristics under varying doping conditions underscores the potential of silicene for nanoelectronic devices. These insights offer valuable guidance for the design of next-generation materials in quantum technologies and advanced sensor platforms.</p>

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Electronic and optical properties of niobium- and tantalum-doped silicene: A DFT study

  • 期刊论文

  • 发表日期：

    2025年12月18日

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  • Ali Alouache,
  • Chaouki Siouani,
  • Sofiane Mahtout,
  • Abdellatif Abdesselem

摘要

This study explores the effects of niobium (Nb) and tantalum (Ta) doping on silicene, utilizing both substitutional and adsorption methods within density functional theory (DFT). The findings indicate that Nb causes more significant lattice distortions and enhanced stability in both substitutional and two-atom adsorption scenarios, whereas Ta demonstrates greater stability in single-atom adsorption. Substitutional doping results in half-metallicity, while adsorption leads to metallic behavior. Magnetic analyses reveal antiferromagnetic ordering in substitutional systems and ferromagnetism in two-atom adsorption configurations. Optical studies indicate tunable dielectric response, absorption properties, and plasmonic features, suggesting potential applications in spintronics, optoelectronics, and chemical sensing. Additionally, the retention of metallic characteristics under varying doping conditions underscores the potential of silicene for nanoelectronic devices. These insights offer valuable guidance for the design of next-generation materials in quantum technologies and advanced sensor platforms.