TY - JOUR
T1 - Band structure of MoSTe Janus nanotubes
AU - Guldberg Mikkelsen, August Edwards
AU - Bölle, Felix Tim
AU - Thygesen, Kristian Sommer
AU - Vegge, Tejs
AU - Castelli, Ivano Eligio
PY - 2021
Y1 - 2021
N2 - Nanotubes generated by rolling up transition metal dichalcogenide Janus monolayers are a new class of low-dimensional materials, which are expected to display unique electronic properties compared to their parent 2D and 3D structures. Here, we investigate the band structure of 1H-MoSTe Janus armchair and zigzag nanotubes, which were recently hypothesized to be stable as single-walled structures with radii of only a few nanometers. We first investigate the most stable nanotube sizes and assess the influence of quantum confinement and curvature on the band structures showing that these are heavily modified by curvature while confinement effects are negligible. The curvature dependence is then further studied by analyzing the band gap dependence on the nanotube radius, where band gap changes as large as 0.5eV are observed. By investigating the band edge positions and orbital projected density of states for different tube sizes, we find that this high sensitivity is mainly attributed to the Mo d-states in the conduction band.
AB - Nanotubes generated by rolling up transition metal dichalcogenide Janus monolayers are a new class of low-dimensional materials, which are expected to display unique electronic properties compared to their parent 2D and 3D structures. Here, we investigate the band structure of 1H-MoSTe Janus armchair and zigzag nanotubes, which were recently hypothesized to be stable as single-walled structures with radii of only a few nanometers. We first investigate the most stable nanotube sizes and assess the influence of quantum confinement and curvature on the band structures showing that these are heavily modified by curvature while confinement effects are negligible. The curvature dependence is then further studied by analyzing the band gap dependence on the nanotube radius, where band gap changes as large as 0.5eV are observed. By investigating the band edge positions and orbital projected density of states for different tube sizes, we find that this high sensitivity is mainly attributed to the Mo d-states in the conduction band.
UR - https://doi.org/10.11583/DTU.13469244.v2
U2 - 10.1103/PhysRevMaterials.5.014002
DO - 10.1103/PhysRevMaterials.5.014002
M3 - Journal article
SN - 2475-9953
VL - 5
JO - Physical Review Materials
JF - Physical Review Materials
IS - 1
M1 - 014002
ER -