Dear Research Gate community, I am currently working on calculating the electronic and structural properties of Transition Metal Dichalcogenide (TMD) nanotubes using DFT, with a specific focus on the 1T'-MoTe2. I would like to inquire about the best approach and tools available for preparing an input file, such as a POSCAR file, for a nanotube structure derived from the 2D structure of 1T'-MoTe2. I have attempted to use the c2x tool https://www.c2x.org.uk/nanotube.html to generate the nanotube structure. However, I encountered a problem with this approach because the c-axis in 1T'-MoTe2 is not perpendicular to the a-b plane, which is due to the distorted nature of the structure. Considering this challenge, I am seeking your guidance on alternative tools or methods that can be employed to construct an accurate nanotube structure starting from the distorted 2D structure of 1T'-MoTe2.
Thank you in advance for your expertise and assistance!
For bulk (1T' phase) MoTe2, the c axis is indeed inclined to the a-b plane. But this is not a problem for building nanotube which you may build from monolayer 1T'-MoTe2. For monolayer 1T'-MoTe2, it has essentially same structure as those from Td-MoTe2. Hence you can build your 1T'-MoTe2 from Td-MoTe2 phase. Below are some recent 1T'-MoTe2 papers from my group which you may find useful:
1. Xiangyue Cui,Hejin Yan, Xuefei Yan, Kun Zhou, Yongqing Cai, Promoted Electronic Coupling of Acoustic Phonon Modes in Doped Semimetallic MoTe2. ACS Nano 17, 16530–16538 (2023);
2. Xiangyue Cui, Xuefei Yan, Bowen Wang, and Yongqing Cai, Phononic transport in 1T′-MoTe2: Anisotropic structure with an isotropic lattice thermal conductivity. Appl. Surf. Sci. 608, 155238 (2023)
3. Jiaren Yuan, Yuanping Chen, Yuee Xie, Xiaoyu Zhang, Dewei Rao, Yandong Guo, Xiaohong Yan, Yuan Ping Feng, and Yongqing Cai. Squeezed metallic droplet with tunable Kubo gap and charge injection in transition metal dichalcogenides. Proc. Natl. Acad. Sci. U S A 117, 6362-6369 (2020)
Yongqing Cai Thank you very much for the answer and the recommended articles, actually I did try that and got the required tubualr structure with different chiral vectors. I would like to know your opinion regarding a multi-wall tube from 1T'-MoTe2 phase?
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