[11a-Z28-1~16] 17.1 Carbon nanotubes & other nanocarbon materials

[11a-Z28-14] Band gap crossover of single walled MoS₂ nanotubes

〇(DC)Kaoru Hisama¹, Mina Maruyama², Susumu Okada², Shohei Chiashi¹, Shigeo Maruyama¹ (1.The Univ. of Tokyo, 2.Univ. of Tsukuba)

Keywords:nanotube, Molybdenum disulfied, density functional theory

MoS₂ can form tubular structure as the case of CNT. In contrast to CNT, MoS₂ nanotubes are semiconductor with indirect gap, irrespective of their chirality, except the zigzag nanotubes, owing to the strain effect. However, in this work, using the density functional theory, we demonstrate that the indirect-direct bandgap crossover occurs with increasing the diameter of MoS₂NT.