logo

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

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

Abstract

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.


Acknowledgment

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.


Supplement

Supplementary information

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


References

[1] Novoselov KS, Geim AK, Morozov SV, et al. Electric field effect in atomically thin carbon films. Science, 2004, 306: 666-669 CrossRef PubMed ADS Google Scholar

[2] Li G, Li Y, Liu H, et al. Architecture of graphdiyne nanoscale films. Chem Commun, 2010, 46: 3256 CrossRef PubMed Google Scholar

[3] Ni Z, Liu Q, Tang K, et al. Tunable bandgap in silicene and germanene. Nano Lett, 2012, 12: 113-118 CrossRef PubMed ADS Google Scholar

[4] Qiao J, Kong X, Hu ZX, et al. High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus. Nat Commun, 2014, 5: 4475 CrossRef PubMed ADS arXiv Google Scholar

[5] Liu H, Neal AT, Zhu Z, et al. Phosphorene: an unexplored 2D semiconductor with a high hole mobility. ACS Nano, 2014, 8: 4033-4041 CrossRef PubMed Google Scholar

[6] Zhang S, Yan Z, Li Y, et al. Atomically thin arsenene and antimonene: semimetal-semiconductor and indirect-direct band-gap transitions. Angew Chem Int Ed, 2015, 54: 3112-3115 CrossRef PubMed Google Scholar

[7] Peng B, Zhang H, Shao H, et al. First-principles calculations of electronic, optical, and thermodynamic properties of borophene. arXiv preprint, 2016, 1601.00140. Google Scholar

[8] Geim AK, Grigorieva IV. van der Waals heterostructures. Nature, 2013, 499: 419-425 CrossRef PubMed Google Scholar

[9] Wang ZM. MoS2: Materials, Physics, and Devices. New York: Springer Science & Business Media, 2013. Google Scholar

[10] Wang QH, Kalantar-Zadeh K, Kis A, et al. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat Nanotech, 2012, 7: 699-712 CrossRef PubMed ADS Google Scholar

[11] Liao L, Lin YC, Bao M, et al. High-speed graphene transistors with a self-aligned nanowire gate. Nature, 2010, 467: 305-308 CrossRef PubMed ADS Google Scholar

[12] Schwierz F. Graphene transistors. Nat Nanotech, 2010, 5: 487-496 CrossRef PubMed ADS Google Scholar

[13] Das Sarma S, Adam S, Hwang EH, et al. Electronic transport in two-dimensional graphene. Rev Mod Phys, 2011, 83: 407-470 CrossRef ADS arXiv Google Scholar

[14] Hwang WS, Zhao P, Tahy K, et al. Graphene nanoribbon field-effect transistors on wafer-scale epitaxial graphene on SiC substrates. APL Mater, 2015, 3: 011101 CrossRef ADS arXiv Google Scholar

[15] Radisavljevic B, Radenovic A, Brivio J, et al. Single-layer MoS2 transistors. Nat Nanotech, 2011, 6: 147-150 CrossRef PubMed ADS Google Scholar

[16] Wang H, Yu L, Lee YH, et al. Integrated circuits based on bilayer MoS2 transistors. Nano Lett, 2012, 12: 4674-4680 CrossRef PubMed Google Scholar

[17] Hwang EH, Das Sarma S. Acoustic phonon scattering limited carrier mobility in two-dimensional extrinsic graphene. Phys Rev B, 2008, 77: 115449 CrossRef ADS arXiv Google Scholar

[18] Pan Y, Zhang L, Huang L, et al. Construction of 2D atomic crystals on transition metal surfaces: graphene, silicene, and hafnene. Small, 2014, 10: 2215-2225 CrossRef PubMed Google Scholar

[19] Li X, Wang X, Zhang L, et al. Chemically derived, ultrasmooth graphene nanoribbon semiconductors. Science, 2008, 319: 1229-1232 CrossRef PubMed ADS Google Scholar

[20] Zhang Y, Tang TT, Girit C, et al. Direct observation of a widely tunable bandgap in bilayer graphene. Nature, 2009, 459: 820-823 CrossRef PubMed ADS Google Scholar

[21] Jing Y, Zhou Z, Cabrera CR, et al. Graphene, inorganic graphene analogs and their composites for lithium ion batteries. J Mater Chem A, 2014, 2: 12104 CrossRef Google Scholar

[22] Tang Q, Bao J, Li Y, et al. Tuning band gaps of BN nanosheets and nanoribbons via interfacial dihalogen bonding and external electric field. Nanoscale, 2014, 6: 8624-8634 CrossRef PubMed ADS Google Scholar

[23] Mak KF, Lee C, Hone J, et al. Atomically thin MoS2: a new direct-gap semiconductor. Phys Rev Lett, 2010, 105: 136805 CrossRef PubMed ADS arXiv Google Scholar

[24] Splendiani A, Sun L, Zhang Y, et al. Emerging photoluminescence in monolayer MoS2. Nano Lett, 2010, 10: 1271-1275 CrossRef PubMed ADS Google Scholar

[25] Ghatak S, Mukherjee S, Jain M, et al. Microscopic origin of low frequency noise in MoS2 field-effect transistors. APL Mater, 2014, 2: 092515 CrossRef ADS Google Scholar

[26] Kappera R, Voiry D, Yalcin SE, et al. Metallic 1T phase source/drain electrodes for field effect transistors from chemical vapor deposited MoS2. APL Mater, 2014, 2: 092516 CrossRef ADS Google Scholar

[27] Larentis S, Fallahazad B, Tutuc E. Field-effect transistors and intrinsic mobility in ultra-thin MoSe2 layers. Appl Phys Lett, 2012, 101: 223104 CrossRef ADS arXiv Google Scholar

[28] Refson K, Tulip PR, Clark SJ. Variational density-functional perturbation theory for dielectrics and lattice dynamics. Phys Rev B, 2006, 73: 155114 CrossRef ADS Google Scholar

[29] Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77: 3865-3868 CrossRef PubMed ADS Google Scholar

[30] Payne MC, Teter MP, Allan DC, et al. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev Mod Phys, 1992, 64: 1045-1097 CrossRef ADS Google Scholar

[31] Heyd J, Scuseria GE, Ernzerhof M. Hybrid functionals based on a screened Coulomb potential. J Chem Phys, 2003, 118: 8207-8215 CrossRef ADS Google Scholar

[32] Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem, 2006, 27: 1787-1799 CrossRef PubMed Google Scholar

[33] McNellis ER, Meyer J, Reuter K. Azobenzene at coinage metal surfaces: role of dispersive van der Waals interactions. Phys Rev B, 2009, 80: 205414 CrossRef ADS arXiv Google Scholar

[34] Zhu Z, Cai C, Niu C, et al. Tellurene-a monolayer of tellurium from first-principles prediction. arXiv preprint, 2016, 1605.03253. Google Scholar

[35] Xian L, Paz AP, Bianco E, et al. Square selenene and tellurene: novel group VI elemental 2D semi-Dirac materials and topological insulators. arXiv preprint, 2016, 1607.01555. Google Scholar

[36] Zhu Z, Cai X, Niu C, et al. Density-functional calculations of multivalency-driven formation of Te-based monolayer materials with superior electronic and optical properties. arXiv preprint, 2017, 1701.08875. Google Scholar

[37] Wang Y, Qiu G, Wang Q, et al. Large-area solution-grown 2D tellurene for air-stable, high-performance field-effect transistors. arXiv preprint, 2017, 1704.06202. Google Scholar

[38] Li Y, Liao Y, Chen Z. Be2C monolayer with quasi-planar hexacoordinate carbons: a global minimum structure. Angew Chem Int Ed, 2014, 53: 7248-7252 CrossRef PubMed Google Scholar

[39] Hughbanks T, Hoffmann R. Chains of trans-edge-sharing molybdenum octahedra: metal-metal bonding in extended systems. J Am Chem Soc, 1983, 105: 3528-3537 CrossRef Google Scholar

[40] Hammer B, Hansen LB, Nørskov JK. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B, 1999, 59: 7413-7421 CrossRef ADS Google Scholar

[41] Kang J, Li J, Wu F, et al. Elastic, electronic, and optical properties of two-dimensional graphyne sheet. J Phys Chem C, 2011, 115: 20466-20470 CrossRef Google Scholar

[42] Fei R, Yang L. Strain-engineering the anisotropic electrical conductance of few-layer black phosphorus. Nano Lett, 2014, 14: 2884-2889 CrossRef PubMed ADS arXiv Google Scholar

  • 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)

    a

    b

    Te–Se

    Te–Te

    Monolayer-tellurene

    5.49

    4.17

    __

    3.02 (Te–Te)

    2.75

    2.56

    1

    5.08

    3.86

    __

    2.823

    2.345

    2.81

    2

    5.27

    3.87

    4.075

    2.834

    2.361

    2.89

    3

    5.32

    3.88

    4.092

    2.835

    2.368

    2.93

    4

    5.36

    3.88

    4.002

    2.834

    2.376

    2.95

    5

    5.37

    3.89

    4.040

    2.837

    2.370

    2.96

Copyright 2020  CHINA SCIENCE PUBLISHING & MEDIA LTD.  中国科技出版传媒股份有限公司  版权所有

京ICP备14028887号-23       京公网安备11010102003388号