Optoelectronic properties of van der Waals stacked homo- and hetero-bilayers of tin-monochalcogenides: A first-principles study

Surfaces and Interfaces - Tập 24 - Trang 101083 - 2021
Bakhtiar Ul Haq1
1Advanced Functional Materials & Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

Tài liệu tham khảo

Novoselov, 2004, Electric field effect in atomically thin carbon films, Science, 306, 666, 10.1126/science.1102896 Bonaccorso, 2010, Graphene photonics and optoelectronics, Nat. Photonics, 4, 611, 10.1038/nphoton.2010.186 Ma, 2018, A Janus MoSSe monolayer: a potential wide solar-spectrum water-splitting photocatalyst with a low carrier recombination rate, J. Mater. Chem. A, 6, 2295, 10.1039/C7TA10015A Guan, 2018, Tunable electronic and optical properties of monolayer and multilayer Janus MoSSe as a photocatalyst for solar water splitting: a first-principles study, J. Phys. Chem. C, 122, 6209, 10.1021/acs.jpcc.8b00257 Wei, 2019, Investigation of stacking effects of bilayer MoSSe on photocatalytic water splitting, J. Phys. Chem. C, 123, 22570, 10.1021/acs.jpcc.9b04784 Zhu, 2020, Two-dimensional M2SD (M= Ge, Sn; D= Se, Te) monolayers with puckered structure: electronic structure and optical properties, Physica E, 117, 10.1016/j.physe.2019.113802 Dong, 2020, Tuning oxygen vacancy concentration of MnO2 through metal doping for improved toluene oxidation, J. Hazard. Mater., 391, 10.1016/j.jhazmat.2020.122181 Qu, 2013, Investigation of factors influencing the catalytic performance of CO oxidation over Au–Ag/SBA-15 catalyst, Appl. Surf. Sci., 277, 293, 10.1016/j.apsusc.2013.04.051 Liu, 2016, Van der Waals heterostructures and devices, Nat. Rev. Mater., 1, 1, 10.1038/natrevmats.2016.42 Rodin, 2016, Valley physics in tin (II) sulfide, Phys. Rev. B, 93, 10.1103/PhysRevB.93.045431 Bhimanapati, 2015, Recent advances in two-dimensional materials beyond graphene, ACS Nano., 9, 11509, 10.1021/acsnano.5b05556 Manzeli, 2017, 2D transition metal dichalcogenides, Nat. Rev. Mater., 2, 17033, 10.1038/natrevmats.2017.33 Wang, 2012, Electronics and optoelectronics of two-dimensional transition metal dichalcogenides, Nat. Nanotechnol., 7, 699, 10.1038/nnano.2012.193 Wang, 2020, Strain effect on circularly polarized electroluminescence in transition metal dichalcogenides, Phys. Rev. Res., 2, 10.1103/PhysRevResearch.2.033340 Carvalho, 2016, Phosphorene: from theory to applications, Nat. Rev. Mater., 1, 1, 10.1038/natrevmats.2016.61 Vogt, 2012, Silicene: compelling experimental evidence for graphenelike two-dimensional silicon, Phys. Rev. Lett., 108, 10.1103/PhysRevLett.108.155501 Bafekry, 2020, Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt2HgSe3): van der Waals heterostructures with novel optoelectronic and thermoelectric performances, J. Mater. Chem. A, 10.1039/D0TA02847A Haq, 2020, Optoelectronic properties of three PbSe polymorphs, Ceram. Int. Haq, 2019, Investigations of the optoelectronic properties of novel polymorphs of single-layered Tin-Sulfide for nanoscale optoelectronic and photovoltaic applications, Sol. Energy, 186, 29, 10.1016/j.solener.2019.04.087 Haq, 2019, Optoelectronic properties of new direct bandgap polymorphs of single-layered Germanium sulfide, Ceram. Int., 45, 18073, 10.1016/j.ceramint.2019.06.028 Haq, 2019, Dimensionality reduction of germanium selenide for high-efficiency thermoelectric applications, Ceram. Int., 45, 15122, 10.1016/j.ceramint.2019.04.253 Haq, 2019, Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches, PCCP, 21, 4624, 10.1039/C8CP07645F Ul Haq, 2019, Exploring Novel Flat-Band Polymorphs of Single-Layered Germanium Sulfide for High-Efficiency Thermoelectric Applications, J. Phys. Chem. C, 123, 18124, 10.1021/acs.jpcc.9b01701 Haq, 2020, Optoelectronic properties of PbSe monolayers from first-principles, Appl. Surf. Sci. Haq, 2018, Exploring single-layered SnSe honeycomb polymorphs for optoelectronic and photovoltaic applications, Phys. Rev. B, 97 Ogah, 2011, Annealing studies and electrical properties of SnS-based solar cells, Thin Solid Films, 519, 7425, 10.1016/j.tsf.2010.12.235 Ferekides, 2004, CdTe thin film solar cells: device and technology issues, Sol. Energy, 77, 823, 10.1016/j.solener.2004.05.023 Özçelik, 2018, Tin monochalcogenide heterostructures as mechanically rigid infrared band gap semiconductors, Phys. Rev. Mater., 2 Bade, 2008, Tribenzyltin (IV) chloride thiosemicarbazones: novel single source precursors for growth of SnS thin films, Chem. Vap. Deposition, 14, 292, 10.1002/cvde.200806687 Hibbert, 2001, Deposition of tin sulfide thin films from novel, volatile (fluoroalkythiolato) tin (IV) precursors, J. Mater. Chem., 11, 469, 10.1039/b005863g Kim, 2010, Tin monosulfide thin films grown by atomic layer deposition using tin 2, 4-pentanedionate and hydrogen sulfide, J. Phys. Chem. C, 114, 17597, 10.1021/jp9120244 Zhu, 2005, Two-dimensional SnS nanosheets fabricated by a novel hydrothermal method, J. Mater. Sci., 40, 591, 10.1007/s10853-005-6293-x Deng, 2011, Colloidal synthesis of metastable zinc-blende IV–VI SnS nanocrystals with tunable sizes, Nanoscale, 3, 4346, 10.1039/c1nr10815h Brent, 2015, Tin (II) sulfide (SnS) nanosheets by liquid-phase exfoliation of herzenbergite: IV–VI main group two-dimensional atomic crystals, J. Am. Chem. Soc., 137, 12689, 10.1021/jacs.5b08236 Van Der Zande, 2014, Tailoring the electronic structure in bilayer molybdenum disulfide via interlayer twist, Nano Lett., 14, 3869, 10.1021/nl501077m Dean, 2010, Boron nitride substrates for high-quality graphene electronics, Nat. Nanotechnol., 5, 722, 10.1038/nnano.2010.172 Zhang, 2016, Van der Waals stacked 2D layered materials for optoelectronics, 2D Mater., 3, 10.1088/2053-1583/3/2/022001 Park, 2014, Interlayer coupling enhancement in graphene/hexagonal boron nitride heterostructures by intercalated defects or vacancies, J. Chem. Phys., 140, 10.1063/1.4870097 Padilha, 2015, van der Waals heterostructure of phosphorene and graphene: tuning the Schottky barrier and doping by electrostatic gating, Phys. Rev. Lett., 114, 10.1103/PhysRevLett.114.066803 Yu, 2013, Highly efficient gate-tunable photocurrent generation in vertical heterostructures of layered materials, Nat. Nanotechnol., 8, 952, 10.1038/nnano.2013.219 Wang, 2015, Electronic structure of twisted bilayers of graphene/MoS2 and MoS2/MoS2, J. Phys. Chem. C, 119, 4752, 10.1021/jp507751p Huang, 2014, Band structure engineering of monolayer MoS2 on h-BN: first-principles calculations, J. Phys. D Appl. Phys., 47, 10.1088/0022-3727/47/7/075301 Hu, 2013, Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite, J. Chem. Phys., 139, 10.1063/1.4824887 Berdiyorov, 2014, Stabilized silicene within bilayer graphene: a proposal based on molecular dynamics and density-functional tight-binding calculations, Phys. Rev. B, 89, 10.1103/PhysRevB.89.024107 Wang, 2018, MoS 2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study, PCCP, 20, 13394, 10.1039/C8CP00808F Lu, 2014, MoS 2/MX 2 heterobilayers: bandgap engineering via tensile strain or external electrical field, Nanoscale, 6, 2879, 10.1039/C3NR06072A Hsu, 2019, Tailoring excitonic states of van der Waals bilayers through stacking configuration, band alignment, and valley spin, Sci. Adv., 5, eaax7407, 10.1126/sciadv.aax7407 Zhu, 2019, Strain and electric field modulated electronic structure of two-dimensional SiP (SiAs)/GeS van der Waals heterostructures, J. Mater. Chem. C, 7, 10491, 10.1039/C9TC03048D Zhu, 2019, Tunable electronic structure and magnetic anisotropy of two dimensional van der Waals GeS/FeCl 2 multiferroic heterostructures, J. Mater. Chem. C, 7, 2049, 10.1039/C8TC06375C Mao, 2019, A two-dimensional GeSe/SnSe heterostructure for high performance thin-film solar cells, J. Mater. Chem. A, 7, 11265, 10.1039/C9TA01219B Li, 2020, Transport and Thermoelectric Properties of SnX (X= S or Se) Bilayers and Heterostructures, ACS Appl. Energy Mater., 3, 6946, 10.1021/acsaem.0c01020 Lu, 2019, Preparation and photoelectrochemical properties of SnS/SnSe and SnSe/SnS bilayer structures fabricated via electrodeposition, Appl. Surf. Sci., 484, 560, 10.1016/j.apsusc.2019.04.104 Schwarz, 2003, Solid state calculations using WIEN2k, Comput. Mater. Sci., 28, 259, 10.1016/S0927-0256(03)00112-5 Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Tran, 2007, Band gap calculations with Becke–Johnson exchange potential, J. Phys. Condens. Matter, 19, 10.1088/0953-8984/19/19/196208 Koller, 2012, Improving the modified Becke-Johnson exchange potential, Phys. Rev. B, 85, 10.1103/PhysRevB.85.155109 Koller, 2011, Merits and limits of the modified Becke-Johnson exchange potential, Phys. Rev. B, 83, 10.1103/PhysRevB.83.195134 Monkhorst, 1976, Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188, 10.1103/PhysRevB.13.5188 Ambrosch-Draxl, 1995, First-principles studies of the structural and optical properties of crystalline poly (para-phenylene), Phys. Rev. B, 51, 9668, 10.1103/PhysRevB.51.9668 Ambrosch-Draxl, 2006, Linear optical properties of solids within the full-potential linearized augmented planewave method, Comput. Phys. Commun., 175, 1, 10.1016/j.cpc.2006.03.005 Hu, 2017, High thermoelectric performances of monolayer SnSe allotropes, Nanoscale, 9, 16093, 10.1039/C7NR04766E Zhang, 2015, Structural and electronic properties of atomically thin germanium selenide polymorphs, Sci. China Mater., 58, 929, 10.1007/s40843-015-0107-5 Clark, 2013, Few-layer graphene under high pressure: Raman and X-ray diffraction studies, Solid State Commun., 154, 15, 10.1016/j.ssc.2012.10.002 Tongay, 2014, Tuning interlayer coupling in large-area heterostructures with CVD-grown MoS2 and WS2 monolayers, Nano Lett., 14, 3185, 10.1021/nl500515q Chiu, 2014, Spectroscopic signatures for interlayer coupling in MoS2–WSe2 van der Waals stacking, ACS nano, 8, 9649, 10.1021/nn504229z Sun, 2017, Tunable Schottky barrier in van der Waals heterostructures of graphene and g-GaN, Appl. Phys. Lett., 110, 10.1063/1.4982690 Wang, 2015, The electronic structures of group-V–group-IV hetero-bilayer structures: a first-principles study, PCCP, 17, 27769, 10.1039/C5CP04815J Wang, 2018, Electronic and optical properties of heterostructures based on transition metal dichalcogenides and graphene-like zinc oxide, Sci. Rep., 8, 1 Li, 2018, First-principles calculations of the electronic properties of SiC-based bilayer and trilayer heterostructures, Phy. Chem. Chem. Phy., 20, 24726, 10.1039/C8CP03508C Wang, 2019, Tunable Schottky barrier in graphene/graphene-like germanium carbide van der Waals heterostructure, Sci. Rep., 9, 1 Xu, 2017, Electronic and optical properties of the monolayer group-IV monochalcogenides M X (M= Ge, Sn; X= S, Se, Te), Phys. Rev. B, 95, 10.1103/PhysRevB.95.235434