Using density functional theory, the electronic structures of single walled molybdenum disulfide nanotubes (MoS₂ NTs) were investigated. The armchair MoS₂ NTs are indirect gap semiconductors for diameters up to approximately 5.2 nm, while those with larger diameters are direct gap semiconductors with band edges located in the vicinity of k = 2π/3. This finding implies that MoS₂ NTs with large diameters should exhibit similar photoluminescence to 2D monolayer MoS₂ sheets. This indirect-to-direct band gap crossover accounts for the relative upward shift of the valence band peak at the Γ point in small diameter NTs, owing to the tensile strain arising from curvature.

使用密度泛函理论，研究了单壁二硫化钼纳米管（MoS ₂ NTs）的电子结构。扶手椅式 MoS ₂ NT 是直径高达约 5.2 nm 的间接带隙半导体，而那些具有较大直径的则是带边缘位于k = 2 π /3附近的直接带隙半导体。这一发现意味着大直径的MoS ₂ NTs 应该表现出与二维单层 MoS ₂片相似的光致发光。由于曲率引起的拉伸应变，这种间接到直接的带隙交叉解释了小直径 NT 中 Γ 点处价带峰的相对向上移动。