Electronic properties of monolayer copper selenide with one-dimensional moiré patterns

doi:10.1007/s11467-022-1211-0

Front. Phys.

2023, Vol. 18

Issue (1) : 13303 https://doi.org/10.1007/s11467-022-1211-0

RESEARCH ARTICLE

Electronic properties of monolayer copper selenide with one-dimensional moiré patterns

Gefei Niu¹, Jianchen Lu¹(

), Jianqun Geng¹, Shicheng Li¹, Hui Zhang¹, Wei Xiong¹, Zilin Ruan¹, Yong Zhang¹, Boyu Fu¹, Lei Gao²(

), Jinming Cai¹(

)

¹. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China
². Faculty of Science, Kunming University of Science and Technology, Kunming 650500, China

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Abstract

Strain engineering is a vital way to manipulate the electronic properties of two-dimensional (2D) materials. As a typical representative of transition metal mono-chalcogenides (TMMs), a honeycomb CuSe monolayer features with one-dimensional (1D) moiré patterns owing to the uniaxial strain along one of three equivalent orientations of Cu(111) substrates. Here, by combining low-temperature scanning tunneling microscopy/spectroscopy (STM/S) experiments and density functional theory (DFT) calculations, we systematically investigate the electronic properties of the strained CuSe monolayer on the Cu(111) substrate. Our results show the semiconducting feature of CuSe monolayer with a band gap of 1.28 eV and the 1D periodical modulation of electronic properties by the 1D moiré patterns. Except for the uniaxially strained CuSe monolayer, we observed domain boundary and line defects in the CuSe monolayer, where the biaxial-strain and strain-free conditions can be investigated respectively. STS measurements for the three different strain regions show that the first peak in conduction band will move downward with the increasing strain. DFT calculations based on the three CuSe atomic models with different strain inside reproduced the peak movement. The present findings not only enrich the fundamental comprehension toward the influence of strain on electronic properties at 2D limit, but also offer the benchmark for the development of 2D semiconductor materials.

Keywords CuSe monolayer scanning tunneling microscopy strain electronic bandgap electronic property

Corresponding Author(s): Jianchen Lu,Lei Gao,Jinming Cai

Issue Date: 23 November 2022

Cite this article:

Gefei Niu,Jianchen Lu,Jianqun Geng, et al. Electronic properties of monolayer copper selenide with one-dimensional moiré patterns[J]. Front. Phys. , 2023, 18(1): 13303.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1211-0
https://academic.hep.com.cn/fop/EN/Y2023/V18/I1/13303

Fig.1 Electronic properties of CuSe monolayer with 1D moiré patterns. (a) An atomically resolved STM image of 1D moiré patterns CuSe monolayer with hexagonal honeycomb lattice. (b) Three dI/dV curves collected at different positions which are marked by blue, green and red dots in (a). (c) A corresponding dI/dV map obtained at the energy of ?0.66 V. Red, blue and green dashed lines in (a) and (c) indicate three different regions in 1D moiré patterns. (d) Zoom-in dI/dV curves from a gray square in (b). Two black triangles represent a peak at ?0.66 V. Scanning parameters: (a) V_s = ?0.42 V, I_t = 300 pA; (b) V_s = 1.5 V, I_t = 400 pA, V_rms = 10 mV; (c) V_s = ?0.66 V, I_t = 300 pA.

Fig.2 Atomic structures and electronic properties of domain boundary of CuSe monolayer on Cu(111) substrate. (a) A high resolution STM image of the domain boundary. (b) dI/dV curves collected at three positions, as indicated by colored dots in (a). Black dashed lines indicate the positions of C₁ peak in the conduction band. (c, f) STM image and corresponding dI/dV map at the energy of 0.92 V. (d) Three line-profiles at the domain boundary across the red, green, and yellow lines in (a). (e) Waterfall plots of dI/dV curves along a blue arrow in (a). A black curved dashed line indicates the C₁ peak movement. Scanning parameters: (a) V_s = 50 mV, I_t = 1.3 nA; (b) V_s = 2 V, I_t = 300 pA, V_rms = 10 mV; (c) V_s = 0.92 V, I_t = 300 pA; (e) V_s = 2 V, I_t = 300 pA, V_rms = 10 mV; (f) V_s = 0.92 mV, I_t = 300 pA, V_rms = 10 mV.

Fig.3 Line defects in the CuSe monolayer on the Cu(111) substrate. (a, b) A large-scale STM image and corresponding high-resolution STM image of the folding line-defect. (c, d) A large-scale STM image and corresponding high-resolution STM image of the straight line-defect. Atomic models are covered into (b) and (d) to shed light on the edge termations. (e) Schematic description of straight line-defect in CuSe atomic model, where blue and yellwo triangles indicate that the left and right modles are two mirror-symmetric domains. (f) dI/dV curves taken at three positions, as marked by black, red and blue stars in (a). Scanning parameters: (a) V_s = 0.4 V, I_t = 200 pA; (b) V_s = 2 V, I_t = 300 pA; (c) V_s = 0.2 V, I_t = 100 pA; (d) V_s = 0.2 V, I_t = 100 pA; (f) V_s = 2 V, I_t = 400 pA, V_rms = 10 mV.

Fig.4 Atomic configurations and calculated electronic structures of CuSe monolayer. (a?c) Atomic configurations of CuSe monolayer under strain-free, 7.3% uniaxial-strain and 7.3% biaxial-strain, respectively. The primitive cell of CuSe monolayer is denoted by the black dotted line. (d?f) DOSs of CuSe monolayer under strain-free, 7.3% uniaxial-strain and 7.3% biaxial-strain, respectively. (g) CBM, VBM and Fermi level variations under uniaxial-strain and biaxial-strain of CuSe monolayer. (h?j) Cross sections of differential charge density (e/Bohr³) of CuSe monolayer under strain-free, 7.3% uniaxial-strain and 7.3% biaxial-strain, respectively.

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