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Chin. Phys. B, 2020, Vol. 29(9): 097103    DOI: 10.1088/1674-1056/aba606
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Two ultra-stable novel allotropes of tellurium few-layers

Changlin Yan(严长林)1,2, Cong Wang(王聪)2, Linwei Zhou(周霖蔚)2, Pengjie Guo(郭朋杰)2, Kai Liu(刘凯)2, Zhong-Yi Lu(卢仲毅)2, Zhihai Cheng(程志海)2, Yang Chai(柴扬)3, Anlian Pan(潘安练)4, Wei Ji(季威)2
1 School of Physics and Electronics, Hunan University, Changsha 410082, China;
2 Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-Nano Devices, Department of Physics, Renmin University of China, Beijing 100872, China;
3 The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong, China;
4 Key Laboratory for Micro-Nano Physics and Technology of Hunan Province, College of Materials Science and Engineering, Hunan University, Changsha 410082, China
Abstract  At least four two- or quasi-one-dimensional allotropes and a mixture of them were theoretically predicted or experimentally observed for low-dimensional Te, namely the α, β, γ, δ, and chiral-α +δ phases. Among them the γ and α phases were found to be the most stable phases for monolayer and thicker layers, respectively. Here, we found two novel low-dimensional phases, namely the ε and ζ phases. The ζ phase is over 29 meV/Te more stable than the most stable monolayer γ phase, and the ε phase shows comparable stability with the most stable monolayer γ phase. The energetic difference between the ζ and α phases reduces with respect to the increased layer thickness and vanishes at the four-layer (12-sublayer) thickness, while this thickness increases under change doping. Both ε and ζ phases are metallic chains and layers, respectively. The ζ phase, with very strong interlayer coupling, shows quantum well states in its layer-dependent bandstructures. These results provide significantly insight into the understanding of polytypism in Te few-layers and may boost tremendous studies on properties of various few-layer phases.
Keywords:  two-dimensional materials      Te      density functional theory  
Received:  06 May 2020      Revised:  29 June 2020      Published:  05 September 2020
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
Fund: Project supported by the Science Fund from the Ministry of Science and Technology (MOST) of China (Grant No. 2018YFE0202700), the National Natural Science Foundation of China (Grant Nos. 11274380, 91433103, 11622437, 61674171, 11974422, and 61761166009), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB30000000), the Fundamental Research Funds for the Central Universities of China and the Research Funds of Renmin University of China (Grant No. 16XNLQ01), the Research Grant No. Council of Hong Kong, China (Grant No. N_PolyU540/17), and the Hong Kong Polytechnic University (Grant No. G-SB53). Cong Wang was supported by the Outstanding Innovative Talents Cultivation Funded Programs 2017 of Renmin University of China.
Corresponding Authors:  Wei Ji     E-mail:  wji@ruc.edu.cn

Cite this article: 

Changlin Yan(严长林), Cong Wang(王聪), Linwei Zhou(周霖蔚), Pengjie Guo(郭朋杰), Kai Liu(刘凯), Zhong-Yi Lu(卢仲毅), Zhihai Cheng(程志海), Yang Chai(柴扬), Anlian Pan(潘安练), Wei Ji(季威) Two ultra-stable novel allotropes of tellurium few-layers 2020 Chin. Phys. B 29 097103

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