Unveiling the properties of transition-metal dichalcogenides: a comprehensive study of WTe2, WSe2, ZrTe2, and NiTe2 in bulk and monolayer forms
Source abstract
Abstract
This study conducts a thorough examination of the properties of four transition-metal dichalcogenides (TMDCs): WTe2, WSe2, ZrTe2, and NiTe2, using first-principles density functional theory calculations. The results reveal that WSe2 and WTe2 exhibit semiconducting behavior in both bulk and monolayer forms, while ZrTe2 and NiTe2 exhibit metallic behavior in their bulk forms. However, a deviation from metallic behavior is observed in the monolayer form of NiTe2. The study also delves into the optical characteristics of both bulk and monolayer forms, including dielectric function, reflectivity, absorption coefficient, refraction coefficient, and electron energy loss function. These findings provide a comprehensive understanding of the properties of these TMDCs, which can be utilized in the design of advanced optoelectronic devices. Moreover, the observed decrease in absorption coefficient in the monolayer forms of these TMDCs can be leveraged for transparent conductor technology. Overall, this study presents a detailed analysis of the properties of TMDCs, highlighting their potential for technological exploitation in a wide range of optoelectronic applications.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: 2D Materials and Applications · Perovskite Materials and Applications · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (100+)
Show source-provided references
1. Dahiya Y et al (2022) Modified transition metal chalcogenides for high performance supercapacitors: current trends and emerging opportunities. Coord Chem Rev 451:21426510.1016/j.ccr.2021.214265 ↗
2. Wang X et al (2018) Few-layered WSe2 in-situ grown on graphene nanosheets as efficient anode for lithium-ion batteries. Electrochim Acta 283:1660–166710.1016/j.electacta.2018.07.129 ↗
3. Zhou X et al (2016) Performance of a vanadium redox flow battery with a VANADion membrane. Appl Energy 180:353–35910.1016/j.apenergy.2016.08.001 ↗
4. Cunha Á et al (2015) Vanadium redox flow batteries: a technology review. Int J Energy Res 39(7):889–91810.1002/er.3260 ↗
5. Yin W et al (2020) Synthesis of tungsten disulfide and molybdenum disulfide quantum dots and their applications. Chem Mater 32(11):4409–442410.1021/acs.chemmater.0c01441 ↗
6. Tai Z et al (2022) Defected tungsten disulfide decorated CdS nanorods with covalent heterointerfaces for boosted photocatalytic H2 generation. J Colloid Interface Sci 628:252–26010.1016/j.jcis.2022.08.074 ↗
7. Wang Q et al (2016) Two-dimensional molybdenum disulfide and tungsten disulfide interleaved nanowalls constructed on silk cocoon-derived N-doped carbon fibers for hydrogen evolution reaction. Int J Hydrogen Energy 41(47):21870–2188210.1016/j.ijhydene.2016.07.257 ↗
8. Dehkordi AM, Vashaee D (2012) Enhancement in thermoelectric power factor of polycrystalline Bi0. 5Sb1. 5Te3 by crystallite alignment. Phys Status Solidi (a) 209(11):2131–213410.1002/pssa.201228147 ↗
9. Dresselhaus M et al (2007) Nanocomposites to enhance ZT in thermoelectrics. MRS Online Proceedings Library (OPL) 1044:1044-UO2-04
10. Nozariasbmarz A et al (2021) Efficient self-powered wearable electronic systems enabled by microwave processed thermoelectric materials. Appl Energy 283:11621110.1016/j.apenergy.2020.116211 ↗
11. Nozariasbmarz A, Krasinski JS, Vashaee D (2019) N-type bismuth telluride nanocomposite materials optimization for thermoelectric generators in wearable applications. Materials 12(9):152910.3390/ma12091529 ↗
12. Polash MMH et al (2020) Magnon-drag thermopower in antiferromagnets versus ferromagnets. J Mater Chem C 8(12):4049–405710.1039/C9TC06330G ↗
13. Polash MMH et al (2021) Understanding and design of spin-driven thermoelectrics. Cell Rep Phys Sci 2(11):10061410.1016/j.xcrp.2021.100614 ↗
14. Polash MMH, Rasoulianboroujeni M, Vashaee D (2020) Magnon and spin transition contribution in heat capacity of ferromagnetic Cr-doped MnTe: Experimental evidence for a paramagnetic spin-caloritronic effect. Appl Phys Lett 117(4):04390310.1063/5.0011887 ↗
15. Polash MMH, Vashaee D (2020) Magnon-bipolar carrier drag thermopower in antiferromagnetic/ferromagnetic semiconductors: Theoretical formulation and experimental evidence. Phys Rev B 102(4):04520210.1103/PhysRevB.102.045202 ↗
16. Polash MMH, Vashaee D (2021) Anomalous thermoelectric transport properties of Fe‐rich magnetic FeTe. Phys Status Solidi (RRL) Rapid Res Lett 15(10):210023110.1002/pssr.202100231 ↗
17. Polash MMH, Vashaee D (2021) Spin fluctuations yield zT enhancement in ferromagnets. Iscience 24(11):10335610.1016/j.isci.2021.103356 ↗
18. Zheng Y et al. (2019) Paramagnon drag in high thermoelectric figure of merit Li-doped MnTe. Sci Adv 5(9):eaat946110.1126/sciadv.aat9461 ↗
19. Baraeinejad B et al (2022) Design and implementation of an ultralow-power ECG patch and smart cloud-based platform. IEEE Trans Instrum Meas 71:1–1110.1109/TIM.2022.3164151 ↗
20. Tayebi L, Zamanipour Z, Vashaee D (2014) Design optimization of micro-fabricated thermoelectric devices for solar power generation. Renew Energy 69:166–17310.1016/j.renene.2014.02.055 ↗
21. Polash MMH et al (2021) Topological quantum matter to topological phase conversion: fundamentals, materials, physical systems for phase conversions, and device applications. Mater Sci Eng R Rep 145:10062010.1016/j.mser.2021.100620 ↗
22. Lacroix M et al. (1989) Hydrogenating properties of unsupported transition metal sulfides. J Catalysis, USA, 120(2)10.1016/0021-9517(89)90287-X ↗
23. Delgado AD et al (2022) Monolayer CoMoS catalysts on hierarchically porous alumina spheres as bifunctional nanomaterials for hydrodesulfurization and energy storage applications. Catalysts 12(8):91310.3390/catal12080913 ↗
24. Lee HJ et al (2019) Ultrahigh-mobility and solution-processed inorganic P-channel thin-film transistors based on a transition-metal halide semiconductor. ACS Appl Mater Interfaces 11(43):40243–4025110.1021/acsami.9b12654 ↗
25. Pang C et al (2021) High-performance inorganically connected CuInSe2 nanocrystal thin-film transistors and integrated circuits based on the solution process of colloidal synthesis, ligand exchange, and surface treatment. Chem Mater 33(22):8775–878510.1021/acs.chemmater.1c02877 ↗
26. Khan MAU et al (2020) Analytical current transport modeling of monolayer molybdenum disulfide-based dual gate tunnel field effect transistor. IEEE Trans Nanotechnol 19:620–62710.1109/TNANO.2020.3012772 ↗
27. Lator E (2019) Superconductivity In Layered Transition Metal (Di) chalcogenides: Iron Selenide And Niobium Diselenide. UCL (University College London)
28. Cheng F et al (2018) Epitaxial growth of single-layer niobium selenides with controlled stoichiometric phases. Adv Mater Interfaces 5(15):180042910.1002/admi.201800429 ↗
29. Grahlow F et al (2021) Formation of a polar structure in the metallic niobium sulfide Nb4S3. Inorg Chem 60(23):17669–1767610.1021/acs.inorgchem.1c02263 ↗
30. Bucher E (1992) Photovoltaic properties of solid state junctions of layered semiconductors. Photoelectrochem Photovoltaics Layered Semiconductors, pp 1–8110.1007/978-94-015-1301-2_1 ↗
31. Ramasami AK, Reddy M, Balakrishna GR (2015) Combustion synthesis and characterization of NiO nanoparticles. Mater Sci Semicond Process 40:194–20210.1016/j.mssp.2015.06.017 ↗
32. Li J et al. (2020) Structural and elastic properties of WSe2: first-principles calculations. J Phys Conf Ser. IOP Publishing10.1088/1742-6596/1634/1/012145 ↗
33. Wilson JA, Yoffe A (1969) The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties. Adv Phys 18(73):193–33510.1080/00018736900101307 ↗
34. Yoffe A (1973) Layer compounds. Annu Rev Mater Sci 3(1):147–17010.1146/annurev.ms.03.080173.001051 ↗
35. Yoffe AD (1993) Low-dimensional systems: quantum size effects and electronic properties of semiconductor microcrystallites (zero-dimensional systems) and some quasi-two-dimensional systems. Adv Phys 42(2):173–26210.1080/00018739300101484 ↗
36. Canpolat M et al (2019) Structural and electronic properties of BiOF with two-dimensional layered structure under high pressure: Ab initio study. Solid State Commun 288:33–3710.1016/j.ssc.2018.11.010 ↗
37. Radisavljevic B, Whitwick MB, Kis A (2011) Integrated circuits and logic operations based on single-layer MoS2. ACS Nano 5(12):9934–993810.1021/nn203715c ↗
38. Hwang WS et al. (2012) First demonstration of two-dimensional WS 2 transistors exhibiting 10 5 room temperature modulation and ambipolar behavior. In: 70th Device research conference. IEEE
39. Ilatikhameneh H et al (2015) Tunnel field-effect transistors in 2-D transition metal dichalcogenide materials. IEEE J Explor Solid State Comput Devices Circuits 1:12–1810.1109/JXCDC.2015.2423096 ↗
40. Kang J et al (2013) Band offsets and heterostructures of two-dimensional semiconductors. Appl Phys Lett 102(1):01211110.1063/1.4774090 ↗
41. Gong C et al (2013) Band alignment of two-dimensional transition metal dichalcogenides: application in tunnel field effect transistors. Appl Phys Lett 103(5):05351310.1063/1.4817409 ↗
42. Li M et al (2014) Single particle transport in two-dimensional heterojunction interlayer tunneling field effect transistor. J Appl Phys 115(7):07450810.1063/1.4866076 ↗
43. Yin Z et al (2012) Single-layer MoS2 phototransistors. ACS Nano 6(1):74–8010.1021/nn2024557 ↗
44. Perea-López N et al (2013) Photosensor device based on few-layered WS2 films. Adv Func Mater 23(44):5511–551710.1002/adfm.201300760 ↗
45. Perkins FK et al (2013) Chemical vapor sensing with monolayer MoS2. Nano Lett 13(2):668–67310.1021/nl3043079 ↗
46. Lu Y et al (2010) DNA-decorated graphene chemical sensors. Appl Phys Lett 97(8):08310710.1063/1.3483128 ↗
47. Wang L et al (2014) Functionalized MoS2 nanosheet-based field-effect biosensor for label-free sensitive detection of cancer marker proteins in solution. Small 10(6):1101–110510.1002/smll.201302081 ↗
48. Lee J et al (2013) High frequency MoS2 nanomechanical resonators. ACS Nano 7(7):6086–609110.1021/nn4018872 ↗
49. Kaul AB (2013) Nano-electro-mechanical-systems (NEMS) and energy-efficient electronics and the emergence of two-dimensional layered materials beyond graphene. In: Micro Nanotechnol Sens Syst Appl V. SPIE10.1117/12.2016432 ↗
50. Yalameha S et al (2021) Promising bialkali bismuthides Cs (Na, K) 2Bi for high-performance nanoscale electromechanical devices: prediction of mechanical and anisotropic elastic properties under hydrostatic tension and compression and tunable auxetic properties. Nanomaterials 11(10):273910.3390/nano11102739 ↗
51. Uchoa B, Cabrera G, Neto AC (2005) Nodal liquid and s-wave superconductivity in transition metal dichalcogenides. Phys Rev B 71(18):18450910.1103/PhysRevB.71.184509 ↗
52. Yun WS et al (2012) Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H-M X 2 semiconductors (M= Mo, W; X= S, Se, Te). Phys Rev B 85(3):03330510.1103/PhysRevB.85.033305 ↗
53. Pumera M, Sofer Z, Ambrosi A (2014) Layered transition metal dichalcogenides for electrochemical energy generation and storage. J Mater Chem A 2(24):8981–898710.1039/C4TA00652F ↗
54. Chee SS et al (2020) Atomic vacancy control and elemental substitution in a monolayer molybdenum disulfide for high performance optoelectronic device arrays. Adv Func Mater 30(11):190814710.1002/adfm.201908147 ↗
55. Wang Z et al (2020) A noble metal dichalcogenide for high-performance field-effect transistors and broadband photodetectors. Adv Func Mater 30(5):190794510.1002/adfm.201907945 ↗
56. Shi S et al (2020) FeP quantum dots confined in carbon-nanotube-grafted P-doped carbon octahedra for high-rate sodium storage and full-cell applications. Adv Func Mater 30(10):190928310.1002/adfm.201909283 ↗
57. Cui Y et al (2020) Controlled design of well-dispersed ultrathin MoS2 nanosheets inside hollow carbon skeleton: toward fast potassium storage by constructing spacious “houses” for K ions. Adv Func Mater 30(10):190875510.1002/adfm.201908755 ↗
58. Tay RY et al (2020) Lightweight, superelastic boron nitride/polydimethylsiloxane foam as air dielectric substitute for multifunctional capacitive sensor applications. Adv Func Mater 30(10):190960410.1002/adfm.201909604 ↗
59. Shen J et al (2018) 2D MXene nanofilms with tunable gas transport channels. Adv Func Mater 28(31):180151110.1002/adfm.201801511 ↗
60. Bozheyev F, Ellmer K (2022) Thin film transition metal dichalcogenide photoelectrodes for solar hydrogen evolution: a review. J Mater Chem A10.1016/j.coelec.2022.100995 ↗
61. Bernede J, Pouzet J, Alaoui Z (1990) Preparation and characterization of molybdenum diselenide thin films. Appl Phys A 51:155–15910.1007/BF00324281 ↗
62. Zhao B et al (2018) Synthetic control of two-dimensional NiTe2 single crystals with highly uniform thickness distributions. J Am Chem Soc 140(43):14217–1422310.1021/jacs.8b08124 ↗
63. Radisavljevic B et al (2011) Single-layer MoS2 transistors. Nat Nanotechnol 6(3):147–15010.1038/nnano.2010.279 ↗
64. Larentis S, Fallahazad B, Tutuc E (2012) Field-effect transistors and intrinsic mobility in ultra-thin MoSe2 layers. Appl Phys Lett 101(22):22310410.1063/1.4768218 ↗
65. Bernardi M, Palummo M, Grossman JC (2013) Extraordinary sunlight absorption and one nanometer thick photovoltaics using two-dimensional monolayer materials. Nano Lett 13(8):3664–367010.1021/nl401544y ↗
66. Lagarde D et al (2014) Carrier and polarization dynamics in monolayer MoS 2. Phys Rev Lett 112(4):04740110.1103/PhysRevLett.112.047401 ↗
67. Mak KF et al (2012) Control of valley polarization in monolayer MoS2 by optical helicity. Nat Nanotechnol 7(8):494–49810.1038/nnano.2012.96 ↗
68. Zeng H et al (2012) Valley polarization in MoS2 monolayers by optical pumping. Nat Nanotechnol 7(8):490–49310.1038/nnano.2012.95 ↗
69. Geim AK, Grigorieva IV (2013) Van der Waals heterostructures. Nature 499(7459):419–42510.1038/nature12385 ↗
70. Wu S et al (2015) Monolayer semiconductor nanocavity lasers with ultralow thresholds. Nature 520(7545):69–7210.1038/nature14290 ↗
71. Manzeli S et al (2017) 2D transition metal dichalcogenides. Nat Rev Mater 2(8):1–1510.1038/natrevmats.2017.33 ↗
72. Wang QH et al (2012) Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat Nanotechnol 7(11):699–71210.1038/nnano.2012.193 ↗
73. Chhowalla M et al (2013) The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nat Chem 5(4):263–27510.1038/nchem.1589 ↗
74. Soluyanov AA et al (2015) Type-ii weyl semimetals. Nature 527(7579):495–49810.1038/nature15768 ↗
75. ElGhazali MA et al. (2017) Pressure-induced superconductivity up to 13.1 K in the pyrite phase of palladium diselenide PdS e 2. Phys Rev B 96(6):06050910.1103/PhysRevB.96.060509 ↗
76. Nourbakhsh A et al (2016) MoS2 field-effect transistor with sub-10 nm channel length. Nano Lett 16(12):7798–780610.1021/acs.nanolett.6b03999 ↗
77. Fang L et al (2005) Fabrication and superconductivity of Na x Ta S 2 crystals. Phys Rev B 72(1):01453410.1103/PhysRevB.72.014534 ↗
78. Wagner K et al (2008) Tuning the charge density wave and superconductivity in Cu x TaS 2. Phys Rev B 78(10):10452010.1103/PhysRevB.78.104520 ↗
79. Jishi R, Alyahyaei H (2008) Electronic structure of superconducting copper intercalated transition metal dichalcogenides: first-principles calculations. Phys Rev B 78(14):14451610.1103/PhysRevB.78.144516 ↗
80. Morosan E et al (2010) Multiple electronic transitions and superconductivity in Pd x TiSe 2. Phys Rev B 81(9):09452410.1103/PhysRevB.81.094524 ↗
81. Kiswandhi A et al (2013) Competition between the structural phase transition and superconductivity in Ir 1–x Pt x Te 2 as revealed by pressure effects. Phys Rev B 87(12):12110710.1103/PhysRevB.87.121107 ↗
82. Chang T-R et al (2016) Topological Dirac surface states and superconducting pairing correlations in PbTaSe 2. Phys Rev B 93(24):24513010.1103/PhysRevB.93.245130 ↗
83. Guzman D, Onofrio N, Strachan A (2017) First principles investigation of copper and silver intercalated molybdenum disulfide. J Appl Phys 121(5):05570310.1063/1.4975035 ↗
84. Kumar A, Ahluwalia P (2012) Electronic structure of transition metal dichalcogenides monolayers 1H-MX 2 (M= Mo, W; X= S, Se, Te) from ab-initio theory: new direct band gap semiconductors. Eur Phys J B 85(6):1–710.1140/epjb/e2012-30070-x ↗
85. Kam K, Parkinson B (1982) Detailed photocurrent spectroscopy of the semiconducting group VIB transition metal dichalcogenides. J Phys Chem 86(4):463–46710.1021/j100393a010 ↗
86. Coehoorn R, Haas C, De Groot R (1987) Electronic structure of MoSe 2, MoS 2, and WSe 2. II. The nature of the optical band gaps. Phys Rev B 35(12):620310.1103/PhysRevB.35.6203 ↗
87. Tenne R, Wold A (1985) Passivation of recombination centers in n-WSe2 yields high efficiency (> 14%) photoelectrochemical cell. Appl Phys Lett 47(7):707–70910.1063/1.96066 ↗
88. Sienicki W, Hryniewicz T (1996) Tungsten diselenide heterojunction photoelectrodes. Sol Energy Mater Sol Cells 43(1):67–7210.1016/0927-0248(95)00166-2 ↗
89. Villaos RAB et al (2021) Evolution of the electronic properties of ZrX2 (X= S, Se, or Te) thin films under varying thickness. J Phys Chem C 125(1):1134–114210.1021/acs.jpcc.0c10085 ↗
90. Sheik-Bahae M, Van Stryland EW (1999) Optical nonlinearities in the transparency region of bulk semiconductors. UNIVERSITY OF CENTRAL FLORIDA ORLANDO10.1016/S0080-8784(08)62723-4 ↗
91. De Araújo CB, Gomes AS, Boudebs G (2016) Techniques for nonlinear optical characterization of materials: a review. Rep Prog Phys 79(3):03640110.1088/0034-4885/79/3/036401 ↗
92. Dulal RP et al (2019) Nanostructures of type-II topological Dirac semimetal NiTe2. J Vac Sci Technol B Nanotechnol Microelectron Mater Process Meas Phenom 37(4):042903
93. Liu Q et al (2019) Nontopological origin of the planar Hall effect in the type-II Dirac semimetal NiTe 2. Phys Rev B 99(15):15511910.1103/PhysRevB.99.155119 ↗
94. Li Y et al (2018) Porous NiTe2 nanosheet array: An effective electrochemical sensor for glucose detection. Sens Actuators B Chem 274:427–43210.1016/j.snb.2018.07.172 ↗
95. Wang Z et al (2019) Rational design of metallic NiTe x (x= 1 or 2) as bifunctional electrocatalysts for efficient urea conversion. ACS Appl Energy Mater 2(5):3363–337210.1021/acsaem.9b00208 ↗
96. Coleman JN et al (2011) Two-dimensional nanosheets produced by liquid exfoliation of layered materials. Science 331(6017):568–57110.1126/science.1194975 ↗
97. Kumar A, Ahluwalia P (2012) Electronic structure of transition metal dichalcogenides monolayers 1H-MX 2 (M= Mo, W; X= S, Se, Te) from ab-initio theory: new direct band gap semiconductors. Eur Phys J B 85:1–710.1140/epjb/e2012-30070-x ↗
98. Smith RJ et al (2011) Large-scale exfoliation of inorganic layered compounds in aqueous surfactant solutions. Adv Mater 23(34):3944–394810.1002/adma.201102584 ↗
99. Liu B et al (2010) Pressure induced semiconductor-semimetal transition in WSe2. J Phys Chem C 114(33):14251–1425410.1021/jp104143e ↗
100. Ansari R, Malakpour S, Faghihnasiri M (2014) Effects of in-plane electric field and temperature change on Young’s modulus of hexagonal boron nitride nanosheets with different chiralities. Superlattices Microstruct 68:16–2610.1016/j.spmi.2014.01.008 ↗