A new two-dimensional TeSe2 semiconductor: indirect to direct band-gap transitions

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  • ReceivedMay 31, 2017
  • AcceptedJul 12, 2017
  • PublishedAug 7, 2017


A novel two-dimensional (2D) TeSe2 structure with high stability is predicted based on the first-principles calculations. As a semiconductor, the results disclose that the monolayer TeSe2 has a wide-band gap of 2.392 eV. Interestingly, the indirect-band structure of the monolayer TeSe2 transforms into a direct-band structure under the wide biaxial strain (0.02–0.12). The lower hole effective mass than monolayer black phosphorus portends a high carrier mobility in TeSe2 sheet. The optical properties and phonon modes of the few-layered TeSe2 were characterized. The few-layer TeSe2 shows a strong optical anisotropy. Specially, the calculated results demonstrate that the multilayer TeSe2 has a wide range of absorption wavelength. Our result reveals that TeSe2 as a novel 2D crystal possesses great potential applications in nanoscale devices, such as high-speed ultrathin transistors, nanomechanics sensors, acousto-optic deflectors working in the UV-vis red region and optoelectronic devices.

Funded by

National Natural Science Foundation of China(21376199,51002128,51401176)

Scientific Research Foundation of Hunan Provincial Education Department(17A205,15B235)

Tang X and Jiang Y for the general discussion.


This work was supported by the National Natural Science Foundation of China (21376199, 51002128 and 51401176) and the Scientific Research Foundation of Hunan Provincial Education Department (17A205 and 15B235). The authors thank Zhang W, Tang XQ and Jiang Y for the general discussion.

Interest statement

The authors declare they have no conflict of interest.

Contributions statement

Wu B performed the calculations and wrote the paper. Ding Y and Yin J analyzed the results and revised the paper. Zhang P supervised the project and analyzed the results. The final version of the manuscript was approved by all authors.

Author information

Bozhao Wu is now a Master candidate at the College of Civil Engineering & Mechanics, Xiangtan University. He received his Bachelor’s degree from Xiamen University of Technology in 2015. His research focuses on 2D nanomaterials.

Jiuren Yin received his PhD degree in 2008 from Xiangtan University. Now he is a professor at the College of Civil Engineering & Mechanics, Xiangtan University. His research interests focus on computational materials science and physics, especially low-dimensional nanostructures.

Yanhuai Ding received his PhD degree in 2011 from Xiangtan University. Now he is a professor at the College of Civil Engineering & Mechanics, Xiangtan University. His current research focuses on the synthesis and characterization of nanomaterials.


Supplementary information

Supporting data are available in the online version of the paper.


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  • Figure 1

    Two-dimensional structures of tellurene and TeSe2, the rectangular box in green color denotes unit cell. (a) Top view and (c) side view of monolayer tellurene; (b) top view and (d) side view of monolayer TeSe2. (e) Top view of electron density difference (2×2×1 cell); (f) Brillouin zone path of TeSe2 unit cell.

  • Figure 2

    (a) Phonon dispersion relations of monolayer TeSe2 using DFPT calculation. (b) Band structure of monolayer TeSe2 based on the DFT calculations with PBE functional (blue solid line) and HSE06 functional (red dash line). The Fermi level is assigned as 0 eV.

  • Figure 3

    (a) Schematic representation of TeSe2 monolayer under biaxial strain (including tensile and compressive strain). (b) Variation of strain energy and band gap of TeSe2 monolayer under biaxial strain. The band gaps were calculated using both GGA-PBE (magenta circles) and HSE06 (cyan triangles) functional. (c) Changes in the valence-band top and the conduction-band bottom with increasing biaxial strain from −0.12 to 0.12, based on HSE06 functional. The Fermi level is assigned as 0 eV. The magenta lines denote direct band gap, and gray lines denote indirect band gap.

  • Figure 4

    (a) Raman scattering and IR spectra computed for monolayer TeSe2 using the DFPT calculations with 514.5 nm laser excitation. (b) The lattice heat capacity (green scatter) and debye temperature (red line) calculated for monolayer TeSe2.

  • Table 1   Lattice constants , , cohesive energies, (interlayer distance) and in-plane covalent bond lengths of the few-layer TeSe, calculated using the PBE functional with Grimme van der Waals correction

    Number of layers

    Lattice parameters (Å)

    d (Å)

    Bond length (Å)

    Cohesive energy (eV/atom)









    3.02 (Te–Te)






































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