Excitons and light-emission in semiconducting MoSi2X4 two-dimensional materials
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Abstract
Abstract Semiconducting two-dimensional materials with chemical formula MoSi2X4 (X = N, P, or As) are studied by means of atomistic ground- and excited-state first-principles simulations. Full-fledged quasi-particle bandstructures within the G0W0 approach substantially correct the electronic bandgaps previously obtained with hybrid-functional density functional theory and highlight the absence of lateral valleys close in energy to the conduction band minimum. By solving the Bethe–Salpeter equation, we show that the optical properties are dominated by strongly bound excitons with the absorbance and maximum short-circuit current densities of MoSi2P4 and MoSi2As4 comparable to those of transition metal dichalcogenides. Due to the presence of the outer SiX layers, the exciton binding energies are smaller than those generally found for transition metal dichalcogenides. Long radiative lifetimes of bright excitons, over 10 ns at room temperature for MoSi2As4, and the absence of band-nesting are very promising for application in efficient ultra-thin optoelectronic devices.
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OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Graphene research and applications
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References (65)
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1. Novoselov, K. S. et al. Two-dimensional atomic crystals. Proc. Natl Acad. Sci. USA 102, 10451–10453 (2005).10.1073/pnas.0502848102 ↗
2. Geim, A. K. & Grigorieva, I. V. Van der Waals heterostructures. Nature 499, 419–425 (2013).10.1038/nature12385 ↗
3. Bhimanapati, G. R. et al. Recent advances in two-dimensional materials beyond graphene. ACS Nano 9, 11509–11539 (2015).10.1021/acsnano.5b05556 ↗
4. Tan, T., Jiang, X., Wang, C., Yao, B. & Zhang, H. 2d material optoelectronics for information functional device applications: status and challenges. Adv. Sci. 7, 2000058 (2020).10.1002/advs.202000058 ↗
5. Kang, S. et al. 2d semiconducting materials for electronic and optoelectronic applications: potential and challenge. 2D Mater. 7, 022003 (2020).10.1088/2053-1583/ab6267 ↗
6. Bernardi, M., Ataca, C., Palummo, M. & Grossman, J. Electronic properties of two-dimensional layered materials. Nanophotonics 6, 479–493 (2016).10.1515/nanoph-2015-0030 ↗
7. Zheng, X. & Zhang, X. Excitons in two-dimensional materials. In Thirumalai, J. & Pokutnyi, S. I. (eds.) Advances in Condensed-Matter and Materials Physics, chap. 2 (IntechOpen, Rijeka, 2020).10.5772/intechopen.90042 ↗
8. Rasmussen, F. A. & Thygesen, K. S. Computational 2d materials database: Electronic structure of transition-metal dichalcogenides and oxides. J. Phys. Chem. C 119, 13169–13183 (2015).10.1021/acs.jpcc.5b02950 ↗
9. Manzeli, S., Ovchinnikov, D., Pasquier, D., Yazyev, O. V. & Kis, A. 2d transition metal dichalcogenides. Nat. Rev. Mater. 2, 17033 (2017).10.1038/natrevmats.2017.33 ↗
10. Nassiri Nazif, K. et al. High-specific-power flexible transition metal dichalcogenide solar cells. Nat. Commun. 12, 7034 (2021).10.1038/s41467-021-27195-7 ↗
11. Bastonero, L., Cicero, G., Palummo, M. & Re Fiorentin, M. Boosted solar light absorbance in PdS2/PtS2 vertical heterostructures for ultrathin photovoltaic devices. ACS Appl. Mater. Interfaces 13, 43615–43621 (2021).10.1021/acsami.1c11245 ↗
12. Zha, J. et al. Infrared photodetectors based on 2d materials and nanophotonics. Adv. Funct. Mater. 32, 2111970 (2022).10.1002/adfm.202111970 ↗
13. Taffelli, A., Diré, S., Quaranta, A. & Pancheri, L. MoS2 based photodetectors: a review. Sensors 21, 2758 (2021).10.3390/s21082758 ↗
14. Wang, C., Yang, F. & Gao, Y. The highly-efficient light-emitting diodes based on transition metal dichalcogenides: from architecture to performance. Nanoscale Adv. 2, 4323–4340 (2020).10.1039/D0NA00501K ↗
15. Mueller, T. & Malic, E. Exciton physics and device application of two-dimensional transition metal dichalcogenide semiconductors. npj 2D Mater. Appl. 2, 29 (2018).10.1038/s41699-018-0074-2 ↗
16. Robert, C. et al. Measurement of the spin-forbidden dark excitons in MoS2 and MoSe2 monolayers. Nat. Commun. 11, 4037 (2020).10.1038/s41467-020-17608-4 ↗
17. Malic, E. et al. Dark excitons in transition metal dichalcogenides. Phys. Rev. Mater. 2, 014002 (2018).10.1103/PhysRevMaterials.2.014002 ↗
18. Hong, Y.-L. et al. Chemical vapor deposition of layered two-dimensional MoSi2N4 materials. Science 369, 670–674 (2020).10.1126/science.abb7023 ↗
19. Jian, C.-C., Ma, X., Zhang, J. & Yong, X. Strained MoSi2N4 monolayers with excellent solar energy absorption and carrier transport properties. J. Phys. Chem. C 125, 15185–15193 (2021).10.1021/acs.jpcc.1c03585 ↗
20. Abdelati, M. A., Maarouf, A. A. & Fadlallah, M. M. Substitutional transition metal doping in MoSi2N4 monolayer: structural, electronic and magnetic properties. Phys. Chem. Chem. Phys. 24, 3035–3042 (2022).10.1039/D1CP04191F ↗
21. Wang, L. et al. Intercalated architecture of MA2Z4 family layered van der Waals materials with emerging topological, magnetic and superconducting properties. Nat. Commun. 12, 2361 (2021).10.1038/s41467-021-22324-8 ↗
22. Li, S. et al. Valley-dependent properties of monolayer MoSi2N4, WSi2N4, and MoSi2As4. Phys. Rev. B 102, 235435 (2020).10.1103/PhysRevB.102.235435 ↗
23. Yao, H. et al. Novel two-dimensional layered MoSi2Z4 (Z = P, As): New promising optoelectronic materials. Nanomaterials 11, 559 (2021).10.3390/nano11030559 ↗
24. Yang, C., Song, Z., Sun, X. & Lu, J. Valley pseudospin in monolayer MoSi2N4 and MoSi2As4. Phys. Rev. B 103, 035308 (2021).10.1103/PhysRevB.103.035308 ↗
25. Mortazavi, B. et al. Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles. Nano Energy 82, 105716 (2021).10.1016/j.nanoen.2020.105716 ↗
26. Nguyen, C., Hoang, N. V., Phuc, H. V., Sin, A. Y. & Nguyen, C. V. Two-dimensional boron phosphide/MoGe2N4 van der Waals heterostructure: A promising tunable optoelectronic material. J. Phys. Chem. Lett. 12, 5076–5084 (2021).10.1021/acs.jpclett.1c01284 ↗
27. Ai, H. et al. Theoretical evidence of the spin-valley coupling and valley polarization in two-dimensional MoSi2X4 (X = N, P, and As). Phys. Chem. Chem. Phys. 23, 3144–3151 (2021).10.1039/D0CP05926A ↗
28. Lien, D.-H. et al. Electrical suppression of all nonradiative recombination pathways in monolayer semiconductors. Science 364, 468–471 (2019).10.1126/science.aaw8053 ↗
29. Kim, H., Uddin, S. Z., Higashitarumizu, N., Rabani, E. & Javey, A. Inhibited nonradiative decay at all exciton densities in monolayer semiconductors. Science 373, 448–452 (2021).10.1126/science.abi9193 ↗
30. Bernardi, M., Palummo, M. & Grossman, J. C. Extraordinary sunlight absorption and one nanometer thick photovoltaics using two-dimensional monolayer materials. Nano Lett. 13, 3664–3670 (2013).10.1021/nl401544y ↗
31. Qiu, D. Y., da Jornada, F. H. & Louie, S. G. Optical spectrum of MoS2: Many-body effects and diversity of exciton states. Phys. Rev. Lett. 111, 216805 (2013).10.1103/PhysRevLett.111.216805 ↗
32. Marsili, M., Molina-Sánchez, A., Palummo, M., Sangalli, D. & Marini, A. Spinorial formulation of the GW-BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides. Phys. Rev. B 103, 155152 (2021).10.1103/PhysRevB.103.155152 ↗
33. Cho, Y. & Berkelbach, T. C. Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors. Phys. Rev. B 97, 041409 (2018).10.1103/PhysRevB.97.041409 ↗
34. Trolle, M. L., Pedersen, T. G. & Véniard, V. Model dielectric function for 2d semiconductors including substrate screening. Sci. Rep. 7, 39844 (2017).10.1038/srep39844 ↗
35. Molina-Sánchez, A., Palummo, M., Marini, A. & Wirtz, L. Temperature-dependent excitonic effects in the optical properties of single-layer MoS2. Phys. Rev. B 93, 155435 (2016).10.1103/PhysRevB.93.155435 ↗
36. Carvalho, A., Ribeiro, R. M. & Castro Neto, A. H. Band nesting and the optical response of two-dimensional semiconducting transition metal dichalcogenides. Phys. Rev. B 88, 115205 (2013).10.1103/PhysRevB.88.115205 ↗
37. Kozawa, D. et al. Photocarrier relaxation pathway in two-dimensional semiconducting transition metal dichalcogenides. Nat. Commun. 5, 4543 (2014).10.1038/ncomms5543 ↗
38. Echeverry, J. P., Urbaszek, B., Amand, T., Marie, X. & Gerber, I. C. Splitting between bright and dark excitons in transition metal dichalcogenide monolayers. Phys. Rev. B 93, 121107 (2016).10.1103/PhysRevB.93.121107 ↗
39. Wang, G. et al. In-plane propagation of light in transition metal dichalcogenide monolayers: optical selection rules. Phys. Rev. Lett. 119, 047401 (2017).10.1103/PhysRevLett.119.047401 ↗
40. Molina-Sánchez, A., Sangalli, D., Hummer, K., Marini, A. & Wirtz, L. Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2. Phys. Rev. B 88, 045412 (2013).10.1103/PhysRevB.88.045412 ↗
41. Molas, M. R. et al. Brightening of dark excitons in monolayers of semiconducting transition metal dichalcogenides. 2D Mater. 4, 021003 (2017).10.1088/2053-1583/aa5521 ↗
42. Lu, Z. et al. Magnetic field mixing and splitting of bright and dark excitons in monolayer MoSe2. 2D Mater. 7, 015017 (2019).10.1088/2053-1583/ab5614 ↗
43. Palummo, M., Bernardi, M. & Grossman, J. C. Exciton radiative lifetimes in two-dimensional transition metal dichalcogenides. Nano Lett. 15, 2794–2800 (2015).10.1021/nl503799t ↗
44. Chen, H.-Y., Palummo, M., Sangalli, D. & Bernardi, M. Theory and ab initio computation of the anisotropic light emission in monolayer transition metal dichalcogenides. Nano Lett. 18, 3839–3843 (2018).10.1021/acs.nanolett.8b01114 ↗
45. Chen, H.-Y., Jhalani, V. A., Palummo, M. & Bernardi, M. Ab initio calculations of exciton radiative lifetimes in bulk crystals, nanostructures, and molecules. Phys. Rev. B 100, 075135 (2019).10.1103/PhysRevB.100.075135 ↗
46. Robert, C. et al. Exciton radiative lifetime in transition metal dichalcogenide monolayers. Phys. Rev. B 93, 205423 (2016).10.1103/PhysRevB.93.205423 ↗
47. Tongay, S. et al. Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged and free excitons. Sci. Rep. 3, 2657 (2013).10.1038/srep02657 ↗
48. Linhart, L. et al. Localized intervalley defect excitons as single-photon emitters in WSe2. Phys. Rev. Lett. 123, 146401 (2019).10.1103/PhysRevLett.123.146401 ↗
49. Kim, J. et al. Observation of ultralong valley lifetime in WSe2/MoS2 heterostructures. Sci. Adv. 3, e1700518 (2017).10.1126/sciadv.1700518 ↗
50. Jauregui, L. A. et al. Electrical control of interlayer exciton dynamics in atomically thin heterostructures. Science 366, 870–875 (2019).10.1126/science.aaw4194 ↗
51. Unuchek, D. et al. Room-temperature electrical control of exciton flux in a van der Waals heterostructure. Nature 560, 340–344 (2018).10.1038/s41586-018-0357-y ↗
52. Zhang, C., Wang, H., Chan, W., Manolatou, C. & Rana, F. Absorption of light by excitons and trions in monolayers of metal dichalcogenide MoS2: Experiments and theory. Phys. Rev. B 89, 205436 (2014).10.1103/PhysRevB.89.205436 ↗
53. Berkelbach, T. C., Hybertsen, M. S. & Reichman, D. R. Theory of neutral and charged excitons in monolayer transition metal dichalcogenides. Phys. Rev. B 88, 045318 (2013).10.1103/PhysRevB.88.045318 ↗
54. Dong, S. et al. Direct measurement of key exciton properties: Energy, dynamics, and spatial distribution of the wave function. Nat. Sci. 1, e10010 (2021).10.1002/ntls.10010 ↗
55. Mouri, S. et al. Nonlinear photoluminescence in atomically thin layered WSe2 arising from diffusion-assisted exciton-exciton annihilation. Phys. Rev. B 90, 155449 (2014).10.1103/PhysRevB.90.155449 ↗
56. Hoshi, Y. et al. Suppression of exciton-exciton annihilation in tungsten disulfide monolayers encapsulated by hexagonal boron nitrides. Phys. Rev. B 95, 241403 (2017).10.1103/PhysRevB.95.241403 ↗
57. Erkensten, D., Brem, S. & Malic, E. Exciton-exciton interaction in transition metal dichalcogenide monolayers and van der Waals heterostructures. Phys. Rev. B 103, 045426 (2021).10.1103/PhysRevB.103.045426 ↗
58. Lee, Y. et al. Boosting quantum yields in two-dimensional semiconductors via proximal metal plates. Nat. Commun. 12, 7095 (2021).10.1038/s41467-021-27418-x ↗
59. Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 21, 395502 (2009).
60. Perdew, J. P., Burke, K. & Wang, Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys. Rev. B 54, 16533–16539 (1996).10.1103/PhysRevB.54.16533 ↗
61. van Setten, M. J. et al. The pseudodojo: training and grading a 85 element optimized norm-conserving pseudopotential table. Comput. Phys. Commun. 226, 39–54 (2018).10.1016/j.cpc.2018.01.012 ↗
62. Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976).10.1103/PhysRevB.13.5188 ↗
63. Marini, A., Hogan, C., Grüning, M. & Varsano, D. Yambo: an ab initio tool for excited state calculations. Comput. Phys. Commun. 180, 1392–1403 (2009).10.1016/j.cpc.2009.02.003 ↗
64. Sangalli, D. et al. Many-body perturbation theory calculations using the Yambo code. J. Phys.: Condens. Matter 31, 325902 (2019).
65. Bruneval, F. & Gonze, X. Accurate GW self-energies in a plane-wave basis using only a few empty states: towards large systems. Phys. Rev. B 78, 085125 (2008).10.1103/PhysRevB.78.085125 ↗