Journal article
Charge doping induced reversible multistep structural phase transitions and electromechanical actuation in two-dimensional 1T'-MoS2.
Kaiyun Chen, Junkai Deng, Qian Shi, Xiangdong Ding, Jun Sun, Sen Yang, Jefferson Zhe Liu
Nanoscale | Royal Society of Chemistry | Published : 2020
DOI: 10.1039/d0nr02049d
Abstract
The 1T' phase of transition metal dichalcogenides (TMDs) is a low symmetry charge density wave (CDW) phase, which can be viewed as a periodically distorted structure (Peierls distortion) of the high symmetry 1T phase. In this paper, using density functional theory (DFT) calculations, we report that the positive charge (hole) injection is an effective method to modulate the Peierls distortion of MoS2 1T' for a new CDW phase and superior electromechanical properties. A new stable CDW phase is discovered at a hole doping level of 0.10 h+ per atom, named 1T't. Hole charging and discharging can induce a reversible phase transition of MoS2 among the three phases, 1T, 1T' and 1T't. Such a reversibl..
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Awarded by Australian Research Council
Funding Acknowledgements
The authors gratefully acknowledge the support from the NSFC (Grant Nos. 11974269, 51728203, 51621063, 51601140, 51701149, 51671155), the 111 project 2.0 (Grant No. BP0618008), the National Science Basic Research Plan in the Shaanxi Province of China (2018JM5168) and the Innovation Capability Support Program of Shaanxi (No. 2018PT-28, 2017KTPT-04). J. D. also thanks the Fundamental Research Funds for the Central Universities. J. Z. L. acknowledges the support from the ARC discovery projects (DP180101744) and HPC from the National Computational Infrastructure from Australia. This work is also supported by the State Key Laboratory for Mechanical Behavior of Materials and the HPC platform of Xi'an Jiaotong University. J. D. also thanks the support of HPC platform from Mr F. Yang and Dr X. D. Zhang at the Network Information Center of Xi'an Jiaotong University.