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Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides

文献类型：期刊论文

作者Wang, Qian1; Wu, Liyuan2; Urban, Alexander3; Cao, Huawei4; Lu, Pengfei1
刊名MATERIALS
出版日期2021-08-01
卷号14期号:16页码:12
关键词two-dimensional materials group-IV tellurides anisotropic structure
DOI10.3390/ma14164495
英文摘要Monolayer group-IV tellurides with phosphorene-derived structures are attracting increasing research interest because of their unique properties. Here, we systematically studied the quasiparticle electronic and optical properties of two-dimensional group-IV tellurides (SiTe, GeTe, SnTe, PbTe) using the GW and Bethe-Salpeter equation method. The calculations revealed that all group-IV tellurides are indirect bandgap semiconductors except for monolayer PbTe with a direct gap of 1.742 eV, while all of them are predicted to have prominent carrier transport ability. We further found that the excitonic effect has a significant impact on the optical properties for monolayer group-IV tellurides, and the predicted exciton binding energy is up to 0.598 eV for SiTe. Interestingly, the physical properties of monolayer group-IV tellurides were subject to an increasingly isotropic trend: from SiTe to PbTe, the differences of the calculated quasiparticle band gap, optical gap, and further exciton binding energy along different directions tended to decrease. We demonstrated that these anisotropic electronic and optical properties originate from the structural anisotropy, which in turn is the result of Coulomb repulsion between non-bonding electron pairs. Our theoretical results provide a deeper understanding of the anisotropic properties of group-IV telluride monolayers.
资助项目National Natural Science Foundation of China[11904370] ; Fund of State Key Laboratory of IPOC (BUPT), P. R. China[IPOC2019ZZ04] ; Open-Foundation of Key Laboratory of Laser Device Technology, China North Industries Group Corporation Limited[KLLDT202001] ; China Scholarship Council (CSC)[201906470009] ; BUPT Excellent Ph.D. Students Foundation[CX2020317]
WOS研究方向Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
语种英语
出版者MDPI
WOS记录号WOS:000690499700001
源URL[http://119.78.100.204/handle/2XEOYT63/17117]  
专题中国科学院计算技术研究所期刊论文_英文
通讯作者Cao, Huawei; Lu, Pengfei
作者单位1.Beijing Univ Posts & Telecommun, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China
2.Chinese Acad Sci, Inst High Energy Phys, CAS Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China
3.Columbia Univ, Dept Chem Engn, New York, NY 10027 USA
4.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Qian,Wu, Liyuan,Urban, Alexander,et al. Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides[J]. MATERIALS,2021,14(16):12.
APA Wang, Qian,Wu, Liyuan,Urban, Alexander,Cao, Huawei,&Lu, Pengfei.(2021).Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides.MATERIALS,14(16),12.
MLA Wang, Qian,et al."Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides".MATERIALS 14.16(2021):12.

入库方式： OAI收割

来源：计算技术研究所

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