Band engineering of double-wall Mo-based hybrid nanotubes

• 来源期刊: 中国物理B（英文版）
• 关键词: band engineering nanotube hybrid transition metal dichalcogenides first-principle calculations
• 年，卷（期）: 2018,（7）
• 页码范围: 469-475
• 页数: 7页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/7/076104

摘要

Hybrid transition-metal dichalcogenides (TMDs) with different chalcogens on each side (X-TM-Y ) have attracted attention because of their unique properties. Nanotubes based on hybrid TMD materials have advantages in fl exibility over conventional TMD nanotubes. Here we predict the wide band gap tunability of hybrid TMD double-wall nanotubes (DWNTs) from metal to semiconductor. Using density-function theory (DFT) with HSE06 hybrid functional, we find that the electronic property of X-Mo-Y DWNTs (X =O and S, inside a tube; Y =S and Se, outside a tube) depends both on electronegativity difference and diameter difference. If there is no difference in electron negativity between inner atoms (X ) of outer tube and outer atoms (Y ) of inner tube, the band gap of DWNTs is the same as that of the inner one. If there is a significant electronegativity difference, the electronic property of the DWNTs ranges from metallic to semiconducting, depending on the diameter differences. Our results provide alternative ways for the band gap engineering of TMD nanotubes.