Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides

doi:10.3390/ma14164495

	Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides
	Wang, Qian 1; Wu, Liyuan 2; Urban, Alexander 3; Cao, Huawei 4; Lu, Pengfei 1
	2021-08-01
发表期刊	MATERIALS
卷号	14 期号:16 页码:12
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.
关键词	two-dimensional materials group-IV tellurides anisotropic structure
DOI	10.3390/ma14164495
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000690499700001
出版者	MDPI
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/17118
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.