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Raman response, piezoelectricity, and transport properties of the two-dimensional Janus HfSiX3H (X=N/P/As) semiconductors: A first-principles study

Tuan V. Vu1,2,*, Nguyen T. Hiep3,4, Huynh V. Phuc5, Bui D. Hoi6, A. I. Kartamyshev1,2, and Nguyen N. Hieu3,4,†

  • 1Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City 70000, Vietnam
  • 2Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University, Ho Chi Minh City 70000, Vietnam
  • 3Institute of Research and Development, Duy Tan University, Da Nang 550000, Vietnam
  • 4Faculty of Natural Sciences, Duy Tan University, Da Nang 550000, Vietnam
  • 5Division of Physics, School of Education, Dong Thap University, Cao Lanh 870000, Vietnam
  • 6Faculty of Physics, University of Education, Hue University, Hue 530000, Vietnam

  • *Contact author: tuan.vu@vlu.edu.vn
  • †Contact author: hieunn@duytan.edu.vn
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Phys. Rev. B 110, 235403 – Published 2 December, 2024

DOI: https://doi.org/10.1103/PhysRevB.110.235403

Abstract

Exploring advanced materials with extraordinary properties is necessary for developing high-performance devices. In this work we construct two-dimensional Janus HfSiX3H (X=N/P/As) monolayers and systematically examine their physical properties by utilizing first-principles calculations. Specifically, we focus on the stabilities, Raman spectra, electronic structures, piezoelectricity, and transport properties of the monolayers. As a result, the studied HfSiN3H, HfSiP3H, and HfSiAs3H monolayers are found as semiconductors with good structural, mechanical, dynamic, and thermodynamic stabilities. The piezoelectric coefficients (e11 and e31) are calculated to examine the piezoelectricity of the HfSiX3H monolayers. It is noted that besides the in-plane piezoelectricity, the three monolayers show additional out-of-plane piezoelectric effects because of their noncentrosymmetric structures. We also include fully anisotropic acoustic deformation potential, ionized impurity, piezoelectric, and polar electron–phonon scattering to calculate the total carrier mobilities of Janus HfSiX3H. It is demonstrated that Janus HfSiX3H monolayers exhibit low carrier mobilities at room temperature (<100cm2V−1s−1). Scattering from polar optical phonons is found to dominate the total mobilities of both electrons and holes.

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References (54)

  1. D. Singh, S. K. Gupta, Y. Sonvane, and I. Lukačević, Antimonene: A monolayer material for ultraviolet optical nanodevices, J. Mater. Chem. C 4, 6386 (2016).
  2. F. Song, L. Bai, A. Moysiadou, S. Lee, C. Hu, L. Liardet, and X. Hu, Transition metal oxides as electrocatalysts for the oxygen evolution reaction in alkaline solutions: An application-inspired renaissance, J. Am. Chem. Soc. 140, 7748 (2018).
  3. T. V. Vu, V. T. T. Vi, H. V. Phuc, A. I. Kartamyshev, and N. N. Hieu, Oxygenation of Janus group III monochalcogenides: First-principles insights into GaInXO (X= S, Se, Te) monolayers, Phys. Rev. B 104, 115410 (2021).
  4. T. V. Vu, C. V. Nguyen, H. V. Phuc, A. A. Lavrentyev, O. Y. Khyzhun, N. V. Hieu, M. M. Obeid, D. P. Rai, H. D. Tong, and N. N. Hieu, Theoretical prediction of electronic, transport, optical, and thermoelectric properties of Janus monolayers In2XO (X=S, Se, Te), Phys. Rev. B 103, 085422 (2021).
  5. Y. Gogotsi and B. Anasori, The rise of MXenes, ACS Nano 13, 8491 (2019).
  6. J. Pang, A. Bachmatiuk, Y. Yin, B. Trzebicka, L. Zhao, L. Fu, R. G. Mendes, T. Gemming, Z. Liu, and M. H. Rummeli, Applications of phosphorene and black phosphorus in energy conversion and storage devices, Adv. Energy Mater. 8, 1702093 (2017).
  7. F. Yang, A. O. Elnabawy, R. Schimmenti, P. Song, J. Wang, Z. Peng, S. Yao, R. Deng, S. Song, Y. Lin, M. Mavrikakis, and W. Xu, Bismuthene for highly efficient carbon dioxide electroreduction reaction, Nat. Commun. 11, 1088 (2020).
  8. T. C. Phong and L. T. T. Phuong, Tuning electronic phase of monolayer β12-borophene via adsorbed gas molecules: Generation of van Hove singularity, Phys. B: Condens. Matter 666, 415119 (2023).
  9. N. T. Hiep, C. Q. Nguyen, and N. N. Hieu, Negative Poisson's ratio and anisotropic carrier mobility in ternary Janus Si2XY (X/Y= S, Se, Te): First-principles prediction, Appl. Phys. Lett. 123, 092102 (2023).
  10. T. C. Phong, V. T. T. Vi, and L. T. T. Phuong, Strain engineering of multi-interband optical transitions in β12-borophene, Phys. Lett. A 480, 128946 (2023).
  11. A.-Y. Lu, H. Zhu, J. Xiao, C.-P. Chuu, Y. Han, M.-H. Chiu, C.-C. Cheng, C.-W. Yang, K.-H. Wei, Y. Yang, Y. Wang, D. Sokaras, D. Nordlund, P. Yang, D. A. Muller, M.-Y. Chou, X. Zhang, and L.-J. Li, Janus monolayers of transition metal dichalcogenides, Nat. Nanotechnol. 12, 744 (2017).
  12. J. Zhang, S. Jia, I. Kholmanov, L. Dong, D. Er, W. Chen, H. Guo, Z. Jin, V. B. Shenoy, L. Shi, and J. Lou, Janus monolayer transition-metal dichalcogenides, ACS Nano 11, 8192 (2017).
  13. M. Yagmurcukardes, Y. Qin, S. Ozen, M. Sayyad, F. M. Peeters, S. Tongay, and H. Sahin, Quantum properties and applications of 2D Janus crystals and their superlattices, Appl. Phys. Rev. 7, 011311 (2020).
  14. T. Tan, X. Jiang, C. Wang, B. Yao, and H. Zhang, 2D material optoelectronics for information functional device applications: Status and challenges, Adv. Sci. 7, 2000058 (2020).
  15. N. Wang, C. Shen, Z. Sun, H. Xiao, H. Zhang, Z. Yin, and L. Qiao, High-temperature thermoelectric monolayer Bi2TeSe2 with high power factor and ultralow thermal conductivity, ACS Appl. Energy Mater. 5, 2564 (2022).
  16. F. R. Fan, R. Wang, H. Zhang, and W. Wu, Emerging beyond-graphene elemental 2D materials for energy and catalysis applications, Chem. Soc. Rev. 50, 10983 (2021).
  17. D. Tyagi, H. Wang, W. Huang, L. Hu, Y. Tang, Z. Guo, Z. Ouyang, and H. Zhang, Recent advances in two-dimensional-material-based sensing technology toward health and environmental monitoring applications, Nanoscale 12, 3535 (2020).
  18. X. Cai, G. Chen, R. Li, Z. Pan, and Y. Jia, Novel valleytronic and piezoelectric properties coexisting in Janus MoAZ3H (A = Si, or Ge; Z = N, P, or As) monolayers, J. Mater. Chem. C 12, 4682 (2024).
  19. Z. Deng, Electric field enhancement effect on Raman spectra in two-dimensional MoSi2N4, MoSi2N4 and MoGe2N4 monolayers, Solid State Commun. 358, 114994 (2022).
  20. M.-Y. Liu, Y. He, X. Li, and K. Xiong, Tuning of the electronic and photocatalytic properties of Janus WSiGeZ4 (Z = N, P, As) monolayers via strain engineering, Phys. Chem. Chem. Phys. 25, 7278 (2023).
  21. X. Guo and S. Guo, Janus MSiGeN4 (M = Zr and Hf) monolayers derived from centrosymmetric β−MA2Z4: A first-principles study, J. Semicond. 42, 122002 (2021).
  22. W.-H. Xiao, K. Yang, R. D'Agosta, H.-R. Xu, G. Ouyang, G. Zhou, K.-Q. Chen, and L.-M. Tang, High-mobility two-dimensional MA2N4 (M=Mo, W; A=Si, Ge) family for transistors, Phys. Rev. B 109, 115427 (2024).
  23. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996).
  24. G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6, 15 (1996).
  25. P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50, 17953 (1994).
  26. G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999).
  27. A. Togo, L. Chaput, and I. Tanaka, Distributions of phonon lifetimes in Brillouin zones, Phys. Rev. B 91, 094306 (2015).
  28. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  29. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207 (2003).
  30. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. 132, 154104 (2010).
  31. A. H. MacDonald, W. E. Picket, and D. D. Koelling, A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions, J. Phys. C: Solid State Phys. 13, 2675 (1980).
  32. M. Yagmurcukardes, F. M. Peeters, and H. Sahin, Electronic and vibrational properties of PbI2: From bulk to monolayer, Phys. Rev. B 98, 085431 (2018).
  33. A. M. Ganose, J. Park, A. Faghaninia, R. Woods-Robinson, K. A. Persson, and A. Jain, Efficient calculation of carrier scattering rates from first principles, Nat. Commun. 12, 2222 (2021).
  34. L. Cheng and Y. Liu, What limits the intrinsic mobility of electrons and holes in two dimensional metal dichalcogenides? J. Am. Chem. Soc. 140, 17895 (2018).
  35. J. E. Huheey, E. A. Keiter, and R. L. Keiter, Inorganic Chemistry: Principles of Structure and Reactivity, 4th ed. (HarperCollins College Publishers, New York, 1993).
  36. K.-A. N. Duerloo, M. T. Ong, and E. J. Reed, Intrinsic piezoelectricity in two-dimensional materials, J. Phys. Chem. Lett. 3, 2871 (2012).
  37. R. C. Andrew, R. E. Mapasha, A. M. Ukpong, and N. Chetty, Mechanical properties of graphene and boronitrene, Phys. Rev. B 85, 125428 (2012).
  38. N. T. Hung, A. R. T. Nugraha, and R. Saito, Two-dimensional MoS2 electromechanical actuators, J. Phys. D: Appl. Phys. 51, 075306 (2018).
  39. V. T. T. Vi, T. P. T. Linh, C. Q. Nguyen, and N. N. Hieu, Tunable electronic properties of novel 2D Janus MSiGeN4 (M = Ti, Zr, Hf) monolayers by strain and external electric field, Adv. Theory Simul. 5, 2200499 (2022).
  40. N. N. Hieu, H. V. Phuc, A. I. Kartamyshev, and T. V. Vu, Structural, electronic, and transport properties of quintuple atomic Janus monolayers Ga2SX2 (X = O, S, Se, Te): First-principles predictions, Phys. Rev. B 105, 075402 (2022).
  41. M. J. Varjovi, M. E. Kilic, and E. Durgun, First-principles investigation on the structural, vibrational, mechanical, electronic, and optical properties of MSi2Z4 (M: N and P) monolayers, Phys. Rev. Mater. 7, 034002 (2023).
  42. Y. Guo, S. Zhou, Y. Bai, and J. Zhao, Enhanced piezoelectric effect in Janus group-III chalcogenide monolayers, A, Appl. Phys. Lett. 110, 163102 (2017).
  43. T. V. Vu, B. D. Hoi, A. I. Kartamyshev, and N. N. Hieu, Induced out-of-plane piezoelectricity and giant Rashba spin splitting in Janus WSiZ3H (Z = N, P, As) monolayers toward next-generation electronic devices, J. Appl. Phys. 135, 074301 (2024).
  44. D. Bezzerga, E.-A. Haidar, C. Stampfl, A. Mir, and M. Sahnoun, Ferro-piezoelectricity in emerging Janus monolayer BMX2 (M = Ga, In and X = S, Se): ab initio investigations, Nanoscale Adv. 5, 1425 (2023).
  45. M. J. Varjovi, M. Yagmurcukardes, F. M. Peeters, and E. Durgun, Janus two-dimensional transition metal dichalcogenide oxides: First-principles investigation of WXO monolayers with X = S, Se, and Te, Phys. Rev. B 103, 195438 (2021).
  46. Y. Chen, J. Liu, J. Yu, Y. Guo, and Q. Sun, Symmetry-breaking induced large piezoelectricity in Janus tellurene materials, Phys. Chem. Chem. Phys. 21, 1207 (2019).
  47. T. V. Vu, H. V. Phuc, A. I. Kartamyshev, and N. N. Hieu, Enhanced out-of-plane piezoelectricity and carrier mobility in Janus γ−Sn2XY (X/Y = S, Se, Te) monolayers: A first-principles prediction, Appl. Phys. Lett. 122, 061601 (2023).
  48. S.-D. Guo, W.-Q. Mu, Y.-T. Zhu, R.-Y. Han, and W.-C. Ren, Predicted septuple-atomic-layer Janus MSiGeN4 (M = Mo and W) monolayers with Rashba spin splitting and high electron carrier mobilities, J. Mater. Chem. C 9, 2464 (2021).
  49. J. Bardeen and W. Shockley, Deformation potentials and mobilities in non-polar crystals, Phys. Rev. 80, 72 (1950).
  50. S. Poncé, E. Margine, C. Verdi, and F. Giustino, EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions, Comput. Phys. Commun. 209, 116 (2016).
  51. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos et al., Quantum espresso: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  52. N. H. Protik, C. Li, M. Pruneda, D. Broido, and P. Ordejón, The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations, npj Comput. Mater. 8, 28 (2022).
  53. J.-J. Zhou, J. Park, I.-T. Lu, I. Maliyov, X. Tong, and M. Bernardi, Perturbo: A software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics, Comput. Phys. Commun. 264, 107970 (2021).
  54. M. Yang, S. Cao, Q. You, L.-B. Shi, and P. Qian, Intrinsic carrier mobility of monolayer GeS and GeSe: First-principles calculation, Physica E 118, 113877 (2020).

Outline

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Phys. Rev. B 110, 235403– Published 2 December, 2024
  • Received 27 May 2024
  • Revised 17 November 2024
  • Accepted 19 November 2024
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