Band engineering of honeycomb monolayer CuSe via atomic modification

doi:10.1088/1674-1056/abee6f

中国物理B ›› 2021, Vol. 30 ›› Issue (10): 106807-106807.doi: 10.1088/1674-1056/abee6f

Band engineering of honeycomb monolayer CuSe via atomic modification

Lei Gao(高蕾)^1,2, Yan-Fang Zhang(张艳芳)², Jia-Tao Sun(孙家涛)^2,3, and Shixuan Du(杜世萱)^2,†

1 Faculty of Science, Kunming University of Science and Technology, Kunming 650000, China;
2 Institute of Physics, and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
3 School of Information and Electronics, Beijing Institute of Technology, Beijing 100081, China

收稿日期:2021-01-13 修回日期:2021-03-01 接受日期:2021-03-15 出版日期:2021-09-17 发布日期:2021-09-17
通讯作者: Shixuan Du E-mail:sxdu@iphy.ac.cn
基金资助:
Project supported by the National Key Research & Development Projects of China (Grant No. 2016YFA0202300), the National Natural Science Foundation of China (Grant No. 61888102), and the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000).

Band engineering of honeycomb monolayer CuSe via atomic modification

Lei Gao(高蕾)^1,2, Yan-Fang Zhang(张艳芳)², Jia-Tao Sun(孙家涛)^2,3, and Shixuan Du(杜世萱)^2,†

1 Faculty of Science, Kunming University of Science and Technology, Kunming 650000, China;
2 Institute of Physics, and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
3 School of Information and Electronics, Beijing Institute of Technology, Beijing 100081, China

Received:2021-01-13 Revised:2021-03-01 Accepted:2021-03-15 Online:2021-09-17 Published:2021-09-17
Contact: Shixuan Du E-mail:sxdu@iphy.ac.cn
Supported by:
Project supported by the National Key Research & Development Projects of China (Grant No. 2016YFA0202300), the National Natural Science Foundation of China (Grant No. 61888102), and the Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000).

摘要/Abstract

摘要： Two-dimensional monolayer copper selenide (CuSe) has been epitaxially grown and predicted to host the Dirac nodal line fermion (DNLF). However, the metallic state of monolayer CuSe inhibits the potential application of nanoelectronic devices in which a band gap is needed to realize on/off properties. Here, we engineer the band structure of monolayer CuSe which is an analogue of a p-doped system via external atomic modification in an effort to realize the semiconducting state. We find that the H and Li modified monolayer CuSe shifts the energy band and opens an energy gap around the Fermi level. Interestingly, both the atomic and electronic structures of monolayer CuHSe and CuLiSe are very different. The H atoms bind on top of Se atoms of monolayer CuSe with Se-H polar covalent bonds, annihilating the DNLF band of monolayer CuSe dominated by Se orbitals. In contrast, Li atoms prefer to adsorb at the hexagonal center of CuSe, preserving the DNLF band of monolayer CuSe dominated by Se orbitals, but opening band gaps due to a slight buckling of the CuSe layer. The realization of metal-to-semiconductor transition from monolayer CuSe to CuXSe (X=H, Li) as revealed by first-principles calculations makes it possible to use CuSe in future electronic devices.

关键词: first-principles calculations, monolayer CuSe, band engineering

Abstract: Two-dimensional monolayer copper selenide (CuSe) has been epitaxially grown and predicted to host the Dirac nodal line fermion (DNLF). However, the metallic state of monolayer CuSe inhibits the potential application of nanoelectronic devices in which a band gap is needed to realize on/off properties. Here, we engineer the band structure of monolayer CuSe which is an analogue of a p-doped system via external atomic modification in an effort to realize the semiconducting state. We find that the H and Li modified monolayer CuSe shifts the energy band and opens an energy gap around the Fermi level. Interestingly, both the atomic and electronic structures of monolayer CuHSe and CuLiSe are very different. The H atoms bind on top of Se atoms of monolayer CuSe with Se-H polar covalent bonds, annihilating the DNLF band of monolayer CuSe dominated by Se orbitals. In contrast, Li atoms prefer to adsorb at the hexagonal center of CuSe, preserving the DNLF band of monolayer CuSe dominated by Se orbitals, but opening band gaps due to a slight buckling of the CuSe layer. The realization of metal-to-semiconductor transition from monolayer CuSe to CuXSe (X=H, Li) as revealed by first-principles calculations makes it possible to use CuSe in future electronic devices.

Key words: first-principles calculations, monolayer CuSe, band engineering

中图分类号: (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)

68.65.-k

81.05.Hd (Other semiconductors) 31.15.A- (Ab initio calculations)

Lei Gao(高蕾), Yan-Fang Zhang(张艳芳), Jia-Tao Sun(孙家涛), and Shixuan Du(杜世萱). Band engineering of honeycomb monolayer CuSe via atomic modification[J]. 中国物理B, 2021, 30(10): 106807-106807.

Lei Gao(高蕾), Yan-Fang Zhang(张艳芳), Jia-Tao Sun(孙家涛), and Shixuan Du(杜世萱). Band engineering of honeycomb monolayer CuSe via atomic modification[J]. Chin. Phys. B, 2021, 30(10): 106807-106807.

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Band engineering of honeycomb monolayer CuSe via atomic modification

Band engineering of honeycomb monolayer CuSe via atomic modification

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