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Stability and electronic properties of two-dimensional indium iodide
Wang, Jizhang; Dong, Baojuan; Guo, Huaihong; Yang, Teng; Zhu, Zhen; Hu, Gan; Saito, Riichiro; Zhang, Zhidong; Yang, T (reprint author), Univ Sci & Technol China, Sch Mat Sci & Engn, Chinese Acad Sci, Inst Met Res,Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.; Yang, T (reprint author), Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan.
2017-01-03
Source PublicationPHYSICAL REVIEW B
ISSN2469-9950
Volume95Issue:4Pages:-
AbstractBased on ab initio density functional calculations, we studied the stability and electronic properties of two-dimensional indium iodide (InI). The calculated results show that monolayer and few-layer InI can be as stable as its bulk counterpart. The stability of the monolayer structure is further supported by examining the electronic and dynamic stability. The interlayer interaction is found to be fairly weak (similar to 160 meV/atom) and mechanical exfoliation to obtain monolayer and few-layer structures will be applicable. A direct band gap of 1.88 eV of the bulk structure is obtained from the hybrid functional method, and is comparable to the experimental one (similar to 2.00 eV). The electronic structure can be tuned by layer stacking and external strain. The size of the gap is a linear function of an inverse number of layers, suggesting that we can design few-layer structures for optoelectronic applications in the visible optical range. In-plane tensile or hydrostatic compressive stress is found to be useful not only in varying the gap size to cover the whole visible optical range, but also in inducing a semiconductor-metal transition with an experimentally accessible stress. The present result strongly supports the strategy of broadening the scope of group-V semiconductors by looking for isoelectronic III-VII atomic-layered materials.; Based on ab initio density functional calculations, we studied the stability and electronic properties of two-dimensional indium iodide (InI). The calculated results show that monolayer and few-layer InI can be as stable as its bulk counterpart. The stability of the monolayer structure is further supported by examining the electronic and dynamic stability. The interlayer interaction is found to be fairly weak (similar to 160 meV/atom) and mechanical exfoliation to obtain monolayer and few-layer structures will be applicable. A direct band gap of 1.88 eV of the bulk structure is obtained from the hybrid functional method, and is comparable to the experimental one (similar to 2.00 eV). The electronic structure can be tuned by layer stacking and external strain. The size of the gap is a linear function of an inverse number of layers, suggesting that we can design few-layer structures for optoelectronic applications in the visible optical range. In-plane tensile or hydrostatic compressive stress is found to be useful not only in varying the gap size to cover the whole visible optical range, but also in inducing a semiconductor-metal transition with an experimentally accessible stress. The present result strongly supports the strategy of broadening the scope of group-V semiconductors by looking for isoelectronic III-VII atomic-layered materials.
description.department[wang, jizhang ; dong, baojuan ; yang, teng ; hu, gan ; zhang, zhidong] univ sci & technol china, sch mat sci & engn, chinese acad sci, inst met res,shenyang natl lab mat sci, shenyang 110016, peoples r china ; [guo, huaihong] liaoning shihua univ, coll sci, fushun 113001, peoples r china ; [guo, huaihong ; yang, teng ; saito, riichiro] tohoku univ, dept phys, sendai, miyagi 9808578, japan ; [zhu, zhen] michigan state univ, dept phys & astron, e lansing, mi 48824 usa ; [zhu, zhen] univ calif santa barbara, dept mat, santa barbara, ca 93106 usa
Subject AreaPhysics, Condensed Matter
Funding OrganizationMajor Program of Aerospace Advanced Manufacturing Technology Research Foundation NSFC, China [U1537204]; CASC, China [U1537204]; NSFC [51331006]; JSPS KAKENH Grant [JP25107005]; Liaoning Province Doctor Startup Fund [201601325]; Liaoning Shihua University [2016XJJ-044]; JSPS KAKENHI Grant [JP15K21722]; China Scholarship Council
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78354
Collection中国科学院金属研究所
Corresponding AuthorYang, T (reprint author), Univ Sci & Technol China, Sch Mat Sci & Engn, Chinese Acad Sci, Inst Met Res,Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.; Yang, T (reprint author), Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan.
Recommended Citation
GB/T 7714
Wang, Jizhang,Dong, Baojuan,Guo, Huaihong,et al. Stability and electronic properties of two-dimensional indium iodide[J]. PHYSICAL REVIEW B,2017,95(4):-.
APA Wang, Jizhang.,Dong, Baojuan.,Guo, Huaihong.,Yang, Teng.,Zhu, Zhen.,...&Yang, T .(2017).Stability and electronic properties of two-dimensional indium iodide.PHYSICAL REVIEW B,95(4),-.
MLA Wang, Jizhang,et al."Stability and electronic properties of two-dimensional indium iodide".PHYSICAL REVIEW B 95.4(2017):-.
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