Large Second Harmonic Generation in Alloyed TMDs and Boron Nitride Nanostructures

Overview

Journal Sci Rep

Specialty Science

Date 2018 Jul 6

PMID 29973611

Citations 7

Authors

Michael C Lucking

Kory Beach

Humberto Terrones

Affiliations

Soon will be listed here.

Abstract

First principles methods are used to explicitly calculate the nonlinear susceptibility (χ(2ω, ω, ω)) representing the second harmonic generation (SHG) of two dimensional semiconducting materials, namely transition metal dichalcogenides (TMDs) and Boron Nitride (BN). It is found that alloying TMDs improves their second harmonic response, with MoTeS alloys exhibiting the highest of all hexagonal alloys at low photon energies. Moreover, careful examination of the relationship between the concentration of Se in MoSeS alloys shows that the SHG intensity can be tuned by modifying the stoichiometry. In addition, materials with curvature can have large second harmonic susceptibility. Of all the calculated monolayer structures, the hypothetical TMD Haeckelites NbSSe and NbTaS exhibit the highest χ, while one of the porous 3D structures constructed from 2D hBN exhibits a larger χ than known large band gap 3-D materials.

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References

Wang Q, Kalantar-Zadeh K, Kis A, Coleman J, Strano M . Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat Nanotechnol. 2012; 7(11):699-712. DOI: 10.1038/nnano.2012.193. View

Cao T, Wang G, Han W, Ye H, Zhu C, Shi J . Valley-selective circular dichroism of monolayer molybdenum disulphide. Nat Commun. 2012; 3:887. PMC: 3621397. DOI: 10.1038/ncomms1882. View

Terrones , HERNANDEZ , GROBERT , Charlier , Ajayan . New metallic allotropes of planar and tubular carbon. Phys Rev Lett. 2000; 84(8):1716-9. DOI: 10.1103/PhysRevLett.84.1716. View

Liu , Wentzcovitch , Cohen . Atomic arrangement and electronic structure of BC2N. Phys Rev B Condens Matter. 1989; 39(3):1760-1765. DOI: 10.1103/physrevb.39.1760. View

Kim J, Hong X, Jin C, Shi S, Chang C, Chiu M . Ultrafast generation of pseudo-magnetic field for valley excitons in WSe₂ monolayers. Science. 2014; 346(6214):1205-8. DOI: 10.1126/science.1258122. View

Singh A, Tran K, Kolarczik M, Seifert J, Wang Y, Hao K . Long-Lived Valley Polarization of Intravalley Trions in Monolayer WSe_{2}. Phys Rev Lett. 2016; 117(25):257402. DOI: 10.1103/PhysRevLett.117.257402. View

Hsu W, Zhao Z, Li L, Chen C, Chiu M, Chang P . Second harmonic generation from artificially stacked transition metal dichalcogenide twisted bilayers. ACS Nano. 2014; 8(3):2951-8. DOI: 10.1021/nn500228r. View

Yu Y, Hu S, Su L, Huang L, Liu Y, Jin Z . Equally efficient interlayer exciton relaxation and improved absorption in epitaxial and nonepitaxial MoS2/WS2 heterostructures. Nano Lett. 2014; 15(1):486-91. DOI: 10.1021/nl5038177. View

Ghahramani , Sipe . Full-band-structure calculation of epsilon. Phys Rev B Condens Matter. 1992; 46(3):1831-1834. DOI: 10.1103/physrevb.46.1831. View

10.

Wang G, Marie X, Gerber I, Amand T, Lagarde D, Bouet L . Giant enhancement of the optical second-harmonic emission of WSe(2) monolayers by laser excitation at exciton resonances. Phys Rev Lett. 2015; 114(9):097403. DOI: 10.1103/PhysRevLett.114.097403. View

11.

Yi F, Ren M, Reed J, Zhu H, Hou J, Naylor C . Optomechanical Enhancement of Doubly Resonant 2D Optical Nonlinearity. Nano Lett. 2016; 16(3):1631-6. DOI: 10.1021/acs.nanolett.5b04448. View

12.

van der Zande A, Huang P, Chenet D, Berkelbach T, You Y, Lee G . Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide. Nat Mater. 2013; 12(6):554-61. DOI: 10.1038/nmat3633. View

13.

Ci L, Song L, Jin C, Jariwala D, Wu D, Li Y . Atomic layers of hybridized boron nitride and graphene domains. Nat Mater. 2010; 9(5):430-5. DOI: 10.1038/nmat2711. View

14.

Najmaei S, Liu Z, Zhou W, Zou X, Shi G, Lei S . Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers. Nat Mater. 2013; 12(8):754-9. DOI: 10.1038/nmat3673. View

15.

Chen Y, Xi J, Dumcenco D, Liu Z, Suenaga K, Wang D . Tunable band gap photoluminescence from atomically thin transition-metal dichalcogenide alloys. ACS Nano. 2013; 7(5):4610-6. DOI: 10.1021/nn401420h. View

16.

Kang L, Zhou M, Yao J, Lin Z, Wu Y, Chen C . Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis. J Am Chem Soc. 2015; 137(40):13049-59. DOI: 10.1021/jacs.5b07920. View

17.

Li Y, Rao Y, Mak K, You Y, Wang S, Dean C . Probing symmetry properties of few-layer MoS2 and h-BN by optical second-harmonic generation. Nano Lett. 2013; 13(7):3329-33. DOI: 10.1021/nl401561r. View

18.

Seifert , Terrones , Jungnickel , Frauenheim . Structure and electronic properties of MoS2 nanotubes. Phys Rev Lett. 2000; 85(1):146-9. DOI: 10.1103/PhysRevLett.85.146. View

19.

Xiao D, Liu G, Feng W, Xu X, Yao W . Coupled spin and valley physics in monolayers of MoS2 and other group-VI dichalcogenides. Phys Rev Lett. 2012; 108(19):196802. DOI: 10.1103/PhysRevLett.108.196802. View

20.

Manca M, Glazov M, Robert C, Cadiz F, Taniguchi T, Watanabe K . Enabling valley selective exciton scattering in monolayer WSe through upconversion. Nat Commun. 2017; 8:14927. PMC: 5382264. DOI: 10.1038/ncomms14927. View