Two-dimensional silicon phosphide: low effective mass and direct band gap for future devices applications
Source abstract
Abstract
The band engineering using strain and electric field of monolayer silicon phosphide (2D-SiP) has been investigated by first-principle calculation. The biaxial strain is used to tune the electronic band gap from 1.91 to 0.7 eV by applying compressive strain 0–10% and 1.91–1.0 eV by tensile strain from 0 to 12%. Furthermore, SiP shows metallic behaviour beyond 12% of compressive strain and 14% of tensile strain. However, the negligible effect of the external electric field on the electronic band structure of 2D SiP shows the sustainability of the monolayer. The stress vs strain curve shows the excellent mechanical stability of the monolayer SiP. 2D SiP also shows low electron effective mass for higher carrier mobility. Further, optical properties of the monolayer show the UV region absorption. Our results provide insights to possible mechanical tuning of SiP monolayer by applying external strain for nano-electronic and nano-optoelectronic device application.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Nanowire Synthesis and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (48)
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1. Tang Q, Zhou Z, Chen Z (2015) Innovation and discovery of graphene-like materials via density-functional theory computations. Wiley Interdiscip Rev Comput Mol Sci 5:360–379. https://doi.org/10.1002/wcms.122410.1002/wcms.1224 ↗
2. Ma F, Jiao Y, Gao G, et al (2016) Graphene-like two-dimensional ionic boron with double dirac cones at ambient condition. https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.5b05292 . Accessed 15 May 201810.1021/acs.nanolett.5b05292 ↗
3. Kou L, Chen C, Smith SC (2015) Phosphorene: fabrication, properties, and applications. J Phys Chem Lett 6:2794–2805. https://doi.org/10.1021/acs.jpclett.5b0109410.1021/acs.jpclett.5b01094 ↗
4. Butler SZ, Hollen SM, Cao L et al (2013) Progress, challenges, and opportunities in two-dimensional materials beyond graphene. ACS Nano 7:2898–2926. https://doi.org/10.1021/nn400280c10.1021/nn400280c ↗
5. Kansara S, Gupta SK, Sonvane Y, Srivastava A (2018) Switching mechanism of CO2 by alkaline earth atoms decorated on g-B4N3 nanosheet. ArXiv180511283 Cond-Mat10.1007/978-981-15-0202-6_34 ↗
6. Jha PK, Soni HR (2014) Strain induced modification in phonon dispersion curves of monolayer boron pnictides. J Appl Phys 115:023509. https://doi.org/10.1063/1.485465610.1063/1.4854656 ↗
7. Dong L, Namburu RR, O’Regan TP et al (2014) Theoretical study on strain-induced variations in electronic properties of monolayer MoS2. J Mater Sci 49:6762–6771. https://doi.org/10.1007/s10853-014-8370-510.1007/s10853-014-8370-5 ↗
8. Majidiyan Sarmazdeh M, Mendi RT, Mirzaei M, Motie I (2017) Investigation of the electronic and optical properties of ZnS monolayer nanosheet: first principles calculations. J Mater Sci 52:3003–3015. https://doi.org/10.1007/s10853-016-0555-710.1007/s10853-016-0555-7 ↗
9. Liu J, Ma Y, Zhao M et al (2018) Strain effects on the magnetism of transition metal-doped MoTe2 monolayer. J Mater Sci 53:5114–5124. https://doi.org/10.1007/s10853-017-1917-510.1007/s10853-017-1917-5 ↗
10. Zhang Z, Zhao Y, Ouyang G (2017) Strain modulation of electronic properties of monolayer black phosphorus. J Phys Chem C 121:19296–1930410.1021/acs.jpcc.7b06342 ↗
11. Sun Y, Liu K (2019) Strain engineering in functional 2-dimensional materials. J Appl Phys 125:08240210.1063/1.5053795 ↗
12. Zhang S, Guo S, Huang Y et al (2017) Two-dimensional SiP: an unexplored direct band-gap semiconductor. 2D Mater 4:015030. https://doi.org/10.1088/2053-1583/4/1/01503010.1088/2053-1583/4/1/015030 ↗
13. Yang J-H, Zhang Y, Yin W-J et al (2016) Two-dimensional SiS layers with promising electronic and optoelectronic properties: theoretical prediction. Nano Lett 16:1110–1117. https://doi.org/10.1021/acs.nanolett.5b0434110.1021/acs.nanolett.5b04341 ↗
14. Tongay S, Sahin H, Ko C et al (2014) Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling. Nat Commun 5:3252. https://doi.org/10.1038/ncomms425210.1038/ncomms4252 ↗
15. Zhao Y, Liao C, Ouyang G (2018) Band engineering in twisted molybdenum disulfide bilayers. J Phys Appl Phys 51:185101. https://doi.org/10.1088/1361-6463/aab75910.1088/1361-6463/aab759 ↗
16. Zhang Y, Tang T-T, Girit C et al (2009) Direct observation of a widely tunable bandgap in bilayer graphene. Nature 459:820–823. https://doi.org/10.1038/nature0810510.1038/nature08105 ↗
17. Yang Z, Ni J (2010) Modulation of electronic properties of hexagonal boron nitride bilayers by an electric field: a first principles study. J Appl Phys 107:104301. https://doi.org/10.1063/1.337357110.1063/1.3373571 ↗
18. Balu R, Zhong X, Pandey R, Karna SP (2012) Effect of electric field on the band structure of graphene/boron nitride and boron nitride/boron nitride bilayers. Appl Phys Lett 100:052104. https://doi.org/10.1063/1.367917410.1063/1.3679174 ↗
19. Ramasubramaniam A, Naveh D, Towe E (2011) Tunable band gaps in bilayer transition-metal dichalcogenides. Phys Rev B 84:205325. https://doi.org/10.1103/PhysRevB.84.20532510.1103/PhysRevB.84.205325 ↗
20. Kansara S, Gupta SK, Sonvane Y (2018) Effect of strain engineering on 2D dichalcogenides transition metal: a DFT study. Comput Mater Sci 141:235–242. https://doi.org/10.1016/j.commatsci.2017.09.03710.1016/j.commatsci.2017.09.037 ↗
21. Liao C, Zhao Y, Ouyang G (2018) Strain-modulated band engineering in two-dimensional black phosphorus/MoS2 van der Waals heterojunction. ACS Omega 3:14641–1464910.1021/acsomega.8b01767 ↗
22. Benaissa M, Sigle W, Zaari H et al (2017) Strain and size combined effects on the GaN band structure: VEELS and DFT study. Phys Chem Chem Phys 19:5430–5434. https://doi.org/10.1039/C6CP08642J10.1039/C6CP08642J ↗
23. Ma Z, Zhuang J, Zhang X, Zhou Z (2018) SiP monolayers: new 2D structures of group IV–V compounds for visible-light photohydrolytic catalysts. Front Phys 13:138104. https://doi.org/10.1007/s11467-018-0760-810.1007/s11467-018-0760-8 ↗
24. Huang B, Zhuang HL, Yoon M et al (2015) Unexpected stable two-dimensional silicon phosphides with different stoichiometries [Highly stable two-dimensional silicon phosphides: different stoichiometries and exotic electronic properties]. Phys Rev B Condens Matter Mater Phys. https://doi.org/10.1103/PhysRevB.91.12140110.1103/PhysRevB.91.121401 ↗
25. Ashton M, Paul J, Sinnott SB, Hennig RG (2017) Topology-scaling identification of layered solids and stable exfoliated 2D materials. Phys Rev Lett 118:106101. https://doi.org/10.1103/PhysRevLett.118.10610110.1103/PhysRevLett.118.106101 ↗
26. Barreteau C, Michon B, Besnard C, Giannini E (2016) High-pressure melt growth and transport properties of SiP, SiAs, GeP, and GeAs 2D layered semiconductors. J Cryst Growth 443:75–80. https://doi.org/10.1016/j.jcrysgro.2016.03.01910.1016/j.jcrysgro.2016.03.019 ↗
27. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186. https://doi.org/10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
28. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
29. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758–1775. https://doi.org/10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
30. Ambrosch-Draxl C, Sofo JO (2006) Linear optical properties of solids within the full-potential linearized augmented planewave method. Comput Phys Commun 175:1–14. https://doi.org/10.1016/j.cpc.2006.03.00510.1016/j.cpc.2006.03.005 ↗
31. Fox M (2010) Optical properties of solids. Oxford University Press, Oxford
32. Bhuyan PD, Singh D, Kansara S et al (2017) Experimental and theoretical analysis of electronic and optical properties of MgWO4. J Mater Sci 52:4934–4943. https://doi.org/10.1007/s10853-016-0730-x10.1007/s10853-016-0730-x ↗
33. Gibbs GV, Downs RT, Cox DF et al (2008) Experimental bond critical point and local energy density properties determined for Mn − O, Fe − O, and Co − O bonded interactions for tephroite, Mn2SiO4, fayalite, Fe2SiO4, and Co2SiO4 olivine and selected organic metal complexes: comparison with properties calculated for non-transition and transition metal M − O bonded interactions for silicates and oxides. J Phys Chem A 112:8811–8823. https://doi.org/10.1021/jp804280j10.1021/jp804280j ↗
34. Kole A, Radhakrishnan K (2017) Study of potential change, charge distribution, voltage drop, band lineup, and transmission spectrum of molecular break junction under low bias. J Phys Chem C 121:12903–12910. https://doi.org/10.1021/acs.jpcc.7b0215110.1021/acs.jpcc.7b02151 ↗
35. Duarte DJR, Sosa GL, Peruchena NM (2013) Nature of halogen bonding. A study based on the topological analysis of the laplacian of the electron charge density and an energy decomposition analysis. J Mol Model 19:2035–2041. https://doi.org/10.1007/s00894-012-1624-810.1007/s00894-012-1624-8 ↗
36. Selvaraju K, Kumaradhas P (2015) Charge density analysis and transport properties of TTF based molecular nanowires: a DFT approach. J Nanosci 2015:806181. https://doi.org/10.1155/2015/80618110.1155/2015/806181 ↗
37. Jacobsen H (2010) Kinetic energy density and covalent bonding—a complementary analysis at the border of bond and no bond. Dalton Trans 39:5426–5428. https://doi.org/10.1039/C0DT00083C10.1039/C0DT00083C ↗
38. Phuc HV, Hieu NN, Hoi BD et al (2018) Tuning the electronic properties, effective mass and carrier mobility of MoS2 monolayer by strain engineering: first-principle calculations. J Electron Mater 47:730–736. https://doi.org/10.1007/s11664-017-5843-810.1007/s11664-017-5843-8 ↗
39. Li P, Li L, Cheng Zeng X (2016) Tuning the electronic properties of monolayer and bilayer PtSe2 via strain engineering. J Mater Chem C 4:3106–3112. https://doi.org/10.1039/C6TC00130K10.1039/C6TC00130K ↗
40. Landmann M, Rauls E, Schmidt WG et al (2013) Transition energies and direct-indirect band gap crossing in zinc-blende AlxGa1–xN. Phys Rev B 87:19521010.1103/PhysRevB.87.195210 ↗
41. Li Y, Kang J, Li J (2014) Indirect-to-direct band gap transition of the ZrS2 monolayer by strain: first-principles calculations. RSC Adv 4:7396–7401. https://doi.org/10.1039/C3RA46090H10.1039/C3RA46090H ↗
42. Peng X, Wei Q, Copple A (2014) Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene. Phys Rev B 90:085402. https://doi.org/10.1103/PhysRevB.90.08540210.1103/PhysRevB.90.085402 ↗
43. Zhang Z, Zhao Y, Ouyang G (2017) Strain modulation of electronic properties of monolayer black phosphorus. J Phys Chem C 121:19296–19304. https://doi.org/10.1021/acs.jpcc.7b0634210.1021/acs.jpcc.7b06342 ↗
44. Beer FP, DeWolf JT, Johnston Jr ER (2013) Estática e mecânica dos materiais. AMGH Editora
45. Zhang P, Meng F, Gong Z et al (2014) Pressure and tension effects on mechanical properties of ZrAl2. AIP Adv 4:117141. https://doi.org/10.1063/1.490317110.1063/1.4903171 ↗
46. Zhou X-F, Qian G-R, Dong X et al (2010) Ab initio study of the formation of transparent carbon under pressure. Phys Rev B 82:134126. https://doi.org/10.1103/PhysRevB.82.13412610.1103/PhysRevB.82.134126 ↗
47. Kansara S, Sonvane Y, Gupta SK (2019) Modulation of vertical strain and electric field on C3As/arsenene heterostructure. Appl Nanosci. https://doi.org/10.1007/s13204-019-01034-010.1007/s13204-019-01034-0 ↗
48. Shi H, Pan H, Zhang Y-W, Yakobson BI (2013) Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2. Phys Rev B 87:155304. https://doi.org/10.1103/PhysRevB.87.15530410.1103/PhysRevB.87.155304 ↗