Spin-orbital Effects in Metal-dichalcogenide Semiconducting Monolayers

Overview

Journal Sci Rep

Specialty Science

Date 2016 Apr 21

PMID 27094967

Citations 9

Authors

J A Reyes-Retana

F Cervantes-Sodi

Affiliations

Soon will be listed here.

Abstract

Metal-dioxide &metal-dichalcogenide monolayers are studied by means of Density Functional Theory. For an accurate reproduction of the electronic structure of transition metal systems, the spin orbit interaction is considered by using fully relativistic pseudopotentials (FRUP). The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo &W and X = O, S, Se &Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results. Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic "transitions". MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored.

Citing Articles

Heterocontact-Triggered 1H to 1T' Phase Transition in CVD-Grown Monolayer MoTe: Implications for Low Contact Resistance Electronic Devices.

Khaustov V, Convertino D, Koster J, Zakharov A, Mohn M, Gebeyehu Z ACS Appl Nano Mater. 2024; 7(16):18094-18105.

PMID: 39206354 PMC: 11348416. DOI: 10.1021/acsanm.3c01314.

Chiraltube, rolling 2D materials into chiral nanotubes.

de Albornoz-Caratozzolo J, Cervantes-Sodi F Nanoscale Adv. 2023; 6(1):79-91.

PMID: 38125603 PMC: 10729892. DOI: 10.1039/d3na00301a.

Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study.

Bounbaa M, Khuili M, Fazouan N, Atmani E, Allaoui I, Houmad M J Mol Model. 2023; 29(12):378.

PMID: 37968434 DOI: 10.1007/s00894-023-05787-y.

Valley-optical absorption in planar transition metal dichalcogenide superlattices.

Hashemi R, Shojaei S, Rezaei B, Liu Z Sci Rep. 2023; 13(1):5439.

PMID: 37012309 PMC: 10070451. DOI: 10.1038/s41598-023-31950-9.

Influence of Orbital Character on the Ground State Electronic Properties in the van Der Waals Transition Metal Iodides VI and CrI.

De Vita A, Nguyen T, Sant R, Pierantozzi G, Amoroso D, Bigi C Nano Lett. 2022; 22(17):7034-7041.

PMID: 36039834 PMC: 9479147. DOI: 10.1021/acs.nanolett.2c01922.

References

Perdew , Chevary , Vosko , Jackson , Pederson , Singh . Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys Rev B Condens Matter. 1992; 46(11):6671-6687. DOI: 10.1103/physrevb.46.6671. View

Perdew , Burke , Ernzerhof . Generalized Gradient Approximation Made Simple. Phys Rev Lett. 1996; 77(18):3865-3868. DOI: 10.1103/PhysRevLett.77.3865. View

Duplock E, Scheffler M, Lindan P . Hallmark of perfect graphene. Phys Rev Lett. 2004; 92(22):225502. DOI: 10.1103/PhysRevLett.92.225502. View

Novoselov K, Geim A, Morozov S, Jiang D, Zhang Y, Dubonos S . Electric field effect in atomically thin carbon films. Science. 2004; 306(5696):666-9. DOI: 10.1126/science.1102896. View

Novoselov K, Jiang D, Schedin F, Booth T, Khotkevich V, Morozov S . Two-dimensional atomic crystals. Proc Natl Acad Sci U S A. 2005; 102(30):10451-3. PMC: 1180777. DOI: 10.1073/pnas.0502848102. View

Novoselov K, Geim A, Morozov S, Jiang D, Katsnelson M, Grigorieva I . Two-dimensional gas of massless Dirac fermions in graphene. Nature. 2005; 438(7065):197-200. DOI: 10.1038/nature04233. View

Zhang Y, Tan Y, Stormer H, Kim P . Experimental observation of the quantum Hall effect and Berry's phase in graphene. Nature. 2005; 438(7065):201-4. DOI: 10.1038/nature04235. View

Lu W, Lieber C . Nanoelectronics from the bottom up. Nat Mater. 2007; 6(11):841-50. DOI: 10.1038/nmat2028. View

Kwon K, Refson K, Sposito G . Defect-induced photoconductivity in layered manganese oxides: a density functional theory study. Phys Rev Lett. 2008; 100(14):146601. DOI: 10.1103/PhysRevLett.100.146601. View

10.

Fowler J, Allen M, Tung V, Yang Y, Kaner R, Weiller B . Practical chemical sensors from chemically derived graphene. ACS Nano. 2009; 3(2):301-6. DOI: 10.1021/nn800593m. View

11.

Gokus T, Nair R, Bonetti A, Bohmler M, Lombardo A, Novoselov K . Making graphene luminescent by oxygen plasma treatment. ACS Nano. 2009; 3(12):3963-8. DOI: 10.1021/nn9012753. View

12.

Eda G, Lin Y, Mattevi C, Yamaguchi H, Chen H, Chen I . Blue photoluminescence from chemically derived graphene oxide. Adv Mater. 2010; 22(4):505-9. DOI: 10.1002/adma.200901996. View

13.

Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C . Emerging photoluminescence in monolayer MoS2. Nano Lett. 2010; 10(4):1271-5. DOI: 10.1021/nl903868w. View

14.

Schwierz F . Graphene transistors. Nat Nanotechnol. 2010; 5(7):487-96. DOI: 10.1038/nnano.2010.89. View

15.

Mak K, Lee C, Hone J, Shan J, Heinz T . Atomically thin MoS₂: a new direct-gap semiconductor. Phys Rev Lett. 2011; 105(13):136805. DOI: 10.1103/PhysRevLett.105.136805. View

16.

Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A . Single-layer MoS2 transistors. Nat Nanotechnol. 2011; 6(3):147-50. DOI: 10.1038/nnano.2010.279. View

17.

Coleman J, Lotya M, ONeill A, Bergin S, King P, Khan U . Two-dimensional nanosheets produced by liquid exfoliation of layered materials. Science. 2011; 331(6017):568-71. DOI: 10.1126/science.1194975. View

18.

Chang K, Chen W . L-cysteine-assisted synthesis of layered MoS₂/graphene composites with excellent electrochemical performances for lithium ion batteries. ACS Nano. 2011; 5(6):4720-8. DOI: 10.1021/nn200659w. View

19.

Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C . QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter. 2011; 21(39):395502. DOI: 10.1088/0953-8984/21/39/395502. View

20.

Johari P, Shenoy V . Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains. ACS Nano. 2012; 6(6):5449-56. DOI: 10.1021/nn301320r. View