Electronic, photocatalytic, and optical properties of two-dimensional boron pnictides
Source abstract
Abstract
By employing first-principles calculations, we investigate the stabilities, quasi-particle band structures, and photocatalytic and optical properties of monolayer boron pnictides. Calculations indicate that monolayer boron pnictides have highly thermal stabilities verified by molecular dynamics, appreciable direct bandgaps, and good optical absorptions in the visible and near-infrared ranges. In addition, the relatively small exciton binding energies are also observed in the three systems, facilitating the separation of photogenerated electrons and holes. More interestingly, monolayer boron phosphide satisfies the criteria of photocatalyst for water splitting, and its photocatalytic performance can be further enhanced by applying biaxial tensile strain. Our researches provide valuable insight for finding monolayer boron pnictides applied in optoelectronics and photocatalytic water splitting.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: 2D Materials and Applications · Graphene research and applications · MXene and MAX Phase Materials
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References (60)
Show source-provided references
1. Geim AK, Novoselov KS (2007) The rise of graphene. Nat Mater 6:183–19110.1038/nmat1849 ↗
2. Wang QH, Kalantar-Zadeh K, Kis A et al (2012) Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat Nanotechnol 7:699–71210.1038/nnano.2012.193 ↗
3. Li L, Yu Y, Ye GJ et al (2014) Black phosphorus field-effect transistors. Nat Nanotechnol 9:372–37710.1038/nnano.2014.35 ↗
4. Liu H, Du Y, Deng Y, Ye PD (2015) Semiconducting black phosphorus: synthesis, transport properties and electronic applications. Chem Soc Rev 44:2732–274310.1039/C4CS00257A ↗
5. Zhang S, Guo S, Chen Z et al (2018) Recent progress in 2D group-VA semiconductors: from theory to experiment. Chem Soc Rev 47:982–102110.1039/C7CS00125H ↗
6. Novoselov KS, Geim AK, Morozov SV et al (2005) Two-dimensional gas of massless Dirac fermions in graphene. Nature 438:197–20010.1038/nature04233 ↗
7. Castro Neto AH, Guinea F, Peres NMR et al (2009) The electronic properties of graphene. Rev Mod Phys 81:109–16210.1103/RevModPhys.81.109 ↗
8. Kotov VN, Uchoa B, Pereira VM et al (2012) Electron–electron interactions in graphene: current Status and Perspectives. Rev Mod Phys 84:1067–112510.1103/RevModPhys.84.1067 ↗
9. Bepete G, Anglaret E, Ortolani L et al (2016) Surfactant-free single-layer graphene in water. Nat Chem 9:347–35210.1038/nchem.2669 ↗
10. Radisavljevic B, Radenovic A, Brivio J et al (2011) Single-layer MoS2 transistors. Nat Nanotechnol 6:147–15010.1038/nnano.2010.279 ↗
11. Chhowalla M, Shin HS, Eda G et al (2013) The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nat Chem 5:263–27510.1038/nchem.1589 ↗
12. Jariwala D, Sangwan VK, Lauhon LJ et al (2014) Emerging device applications for semiconducting two-dimensional transition metal dichalcogenides. ACS Nano 8:1102–112010.1021/nn500064s ↗
13. Onga M, Zhang Y, Ideue T, Iwasa Y (2017) Exciton Hall effect in monolayer MoS2. Nat Mater 16:1193–119710.1038/nmat4996 ↗
14. Liu H, Neal AT, Zhu Z et al (2014) Phosphorene: an unexplored 2D semiconductor with a high hole mobility. ACS Nano 8:4033–404110.1021/nn501226z ↗
15. Xia F, Wang H, Jia Y (2014) Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics. Nat Commun 5:4458-1–4458-6
16. Wang X, Jones AM, Seyler KL et al (2015) Highly anisotropic and robust excitons in monolayer black phosphorus. Nat Nanotechnol 10:517–52110.1038/nnano.2015.71 ↗
17. Rahman MZ, Kwong CW, Davey K, Qiao SZ (2016) 2D phosphorene as a water splitting photocatalyst: fundamentals to applications. Energy Env Sci 9:709–72810.1039/C5EE03732H ↗
18. Bolotin KI, Sikes KJ, Jiang Z et al (2008) Ultrahigh electron mobility in suspended graphene. Solid State Commun 146:351–35510.1016/j.ssc.2008.02.024 ↗
19. Morozov SV, Novoselov KS, Katsnelson MI et al (2008) Giant intrinsic carrier mobilities in graphene and its bilayer. Phys Rev Lett 100:016602-1–016602-4
20. Mak KF, Lee C, Hone J et al (2010) Atomically thin MoS2: a new direct-gap semiconductor. Phys Rev Lett 105:136805-1–136805-410.1103/PhysRevLett.105.136805 ↗
21. Lu J, Carvalho A, Chan XK et al (2015) Atomic healing of defects in transition metal dichalcogenides. Nano Lett 15:3524–353210.1021/acs.nanolett.5b00952 ↗
22. Novoselov KS, Jiang D, Schedin F et al (2005) Two-dimensional atomic crystals. Proc Natl Acad Sci USA 102:10451–1045310.1073/pnas.0502848102 ↗
23. Castellanos-Gomez A, Vicarelli L, Prada E et al (2014) Isolation and characterization of few-layer black phosphorus. 2D Mater 1:025001-1–025001-19
24. Island JO, Steele GA, van der Zant HSJ, Castellanos-Gomez A (2015) Environmental instability of few-layer black phosphorus. 2D Mater 2:011002-1–011002-610.1088/2053-1583/2/1/011002 ↗
25. Chen S, Gong XG, Walsh A, Wei S-H (2009) Crystal and electronic band structure of Cu2ZnSnX4 (X = S and Se) photovoltaic absorbers: first-principles insights. Appl Phys Lett 94:041903-1–041903-3
26. Chen S, Gong XG, Walsh A, Wei S-H (2009) Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and III-VI compounds. Phys Rev B 79:165211-1–165211-10
27. Zhuang HL, Hennig RG (2012) Electronic structures of single-layer boron pnictides. Appl Phys Lett 101:153109-1–153109-4
28. Dean CR, Young AF, Meric I et al (2010) Boron nitride substrates for high-quality graphene electronics. Nat Nanotechnol 5:722–72610.1038/nnano.2010.172 ↗
29. Lee KH, Shin H-J, Lee J et al (2012) Large-scale synthesis of high-quality hexagonal boron nitride nanosheets for large-area graphene electronics. Nano Lett 12:714–71810.1021/nl203635v ↗
30. Liu Z, Gong Y, Zhou W et al (2013) Ultrathin high-temperature oxidation-resistant coatings of hexagonal boron nitride. Nat Commun 4:2541-1–2541-8
31. Li X, Yin J, Zhou J, Guo W (2014) Large area hexagonal boron nitride monolayer as efficient atomically thick insulating coating against friction and oxidation. Nanotechnology 25:105701-1–105701-510.1088/0957-4484/25/10/105701 ↗
32. Park J-H, Park JC, Yun SJ et al (2014) Large-area monolayer hexagonal boron nitride on Pt foil. ACS Nano 8:8520–852810.1021/nn503140y ↗
33. Watanabe K, Taniguchi T, Kanda H (2004) Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal. Nat Mater 3:404–40910.1038/nmat1134 ↗
34. Kubota Y, Watanabe K, Tsuda O, Taniguchi T (2007) Deep ultraviolet light-emitting hexagonal boron nitride synthesized at atmospheric pressure. Science 317:932–93410.1126/science.1144216 ↗
35. Şhin H, Cahangirov S, Topsakal M et al (2009) Monolayer honeycomb structures of group-IV elements and III-V binary compounds: first-principles calculations. Phys Rev B 80:155453-1–155453-1210.1103/PhysRevB.80.233105 ↗
36. Xie M, Zhang S, Cai B et al (2016) Two-dimensional BX (X = P, As, Sb) semiconductors with mobilities approaching graphene. Nanoscale 8:13407–1341310.1039/C6NR02923J ↗
37. Zeng B, Li M, Zhang X et al (2016) First-principles prediction of the electronic structure and carrier mobility in hexagonal boron phosphide sheet and nanoribbons. J Phys Chem C 120:25037–2504210.1021/acs.jpcc.6b07048 ↗
38. Çakır D, Kecik D, Sahin H et al (2015) Realization of a p-n junction in a single layer boron-phosphide. Phys Chem Chem Phys 17:13013–1302010.1039/C5CP00414D ↗
39. Giannozzi P, Baroni S, Bonini N et al (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys: Condens Matter 21:395502-1–395502-19
40. Goedecker S, Teter M, Hutter J (1996) Separable dual-space Gaussian pseudopotentials. Phys Rev B 54:1703–171010.1103/PhysRevB.54.1703 ↗
41. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–386810.1103/PhysRevLett.77.3865 ↗
42. Artacho E, Anglada E, Diéguez O et al (2008) The SIESTA method; developments and applicability. J Phys: Condens Matter 20:064208-1–064208-6
43. Marini A, Hogan C, Grüning M, Varsano D (2009) Yambo: an ab initio tool for excited state calculations. Comput Phys Commun 180:1392–140310.1016/j.cpc.2009.02.003 ↗
44. Hybertsen MS, Louie SG (1986) Electron correlation in semiconductors and insulators: band gaps and quasiparticle energies. Phys Rev B 34:5390–541310.1103/PhysRevB.34.5390 ↗
45. Li Y, Liao Y, Chen Z (2014) Be2C monolayer with quasi-planar hexacoordinate carbons: a global minimum structure. Angew Chem Int Ed 53:7248–725210.1002/anie.201403833 ↗
46. Molina-Sánchez A, Wirtz L (2011) Phonons in single-layer and few-layer MoS2 and WS2. Phys Rev B 84:115413-1–115413-810.1103/PhysRevB.84.155413 ↗
47. Cahangirov S, Topsakal M, Aktürk E et al (2009) Two- and one-dimensional honeycomb structures of silicon and germanium. Phys Rev Lett 102:236804-1–236804-410.1103/PhysRevLett.102.236804 ↗
48. Harrison WA (1989) Electronic structure and the properties of solids: the physics of the chemical bond. Dover Publications, New York
49. Qiao J, Kong X, Hu Z-X et al (2014) High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus. Nat Commun 5:4475-1–4475-710.1038/ncomms5475 ↗
50. Li X, Zhao J, Yang J (2013) Semihydrogenated BN sheet: a promising visible-light driven photocatalyst for water splitting. Sci Rep 3:1858-1–1858-5
51. Kudo A, Miseki Y (2009) Heterogeneous photocatalyst materials for water splitting. Chem Soc Rev 38:253–27810.1039/B800489G ↗
52. Chakrapani V, Angus JC, Anderson AB et al (2007) Charge transfer equilibria between diamond and an aqueous oxygen electrochemical redox couple. Science 318:1424–143010.1126/science.1148841 ↗
53. Friedrich C, Müller MC, Blügel S (2011) Band convergence and linearization error correction of all-electron GW calculations: the extreme case of zinc oxide. Phys Rev B 83:081101-1–081101-410.1103/PhysRevB.83.081101 ↗
54. Nabok D, Gulans A, Draxl C (2016) Accurate all-electron G0W0 quasiparticle energies employing the full-potential augmented plane-wave method. Phys Rev B 94:035118-1–035118-910.1103/PhysRevB.94.035118 ↗
55. Feng J, Qian X, Huang C-W, Li J (2012) Strain-engineered artificial atom as a broad-spectrum solar energy funnel. Nat Photonics 6:866–87210.1038/nphoton.2012.285 ↗
56. Manzeli S, Allain A, Ghadimi A, Kis A (2015) Piezoresistivity and strain-induced band gap tuning in atomically thin MoS2. Nano Lett 15:5330–533510.1021/acs.nanolett.5b01689 ↗
57. Tran V, Soklaski R, Liang Y, Yang L (2014) Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus. Phys Rev B 89:235319-1–235319-6
58. Cheiwchanchamnangij T, Lambrecht WRL (2012) Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS2. Phys Rev B 85:205302-1–205302-410.1103/PhysRevB.85.205302 ↗
59. Choi J-H, Cui P, Lan H, Zhang Z (2015) Linear scaling of the exciton binding energy versus the band gap of two-dimensional materials. Phys Rev Lett 115:066403-1–066403-5
60. The AM1.5G spectrum was taken from the NREL website: http://rredc.nrel.gov/solar/spectra/am1.5