Novel 2D materials from exfoliation of layered hydroxide salts: A theoretical study
Source abstract
Abstract
Abstract Using density functional theory (DFT), we theoretically investigated the electronic and structural properties of monolayer and few-layer 2D materials obtained from the exfoliation of zinc-based layered hydroxide salts (LHSs). Four different compounds are investigated: Zn3(OH)4(NO3)2, Zn5(OH)8Cl2.H2O, Zn5(OH)8(NO3)2.2H2O and NaZn4(OH)6SO4Cl.6H2O. We found exfoliation energies in the range of 30 meV/A2 for all cases. Monolayer structures remained semiconducting like the respective bulk compounds, although in some cases, the band gap changes its character from indirect to direct. We also explored the effects of dehydration, which can also change the gap character from indirect to direct in some monolayer structures. Finally, we found that the anion or cation removal from the interlayer region can turn the monolayer systems into metallic, by means of electron and hole doping, respectively.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Layered Double Hydroxides Synthesis and Applications · Multiferroics and related materials · Magnesium Oxide Properties and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (35)
Show source-provided references
1. Electric field effect in atomically thin carbon films10.1126/science.1102896 ↗
2. Graphene-analogous low-dimensional materials10.1016/j.pmatsci.2013.04.003 ↗
3. Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds10.1038/s41565-017-0035-5 ↗
4. A nanoLDH catalyst with high CO2 adsorption capability for photo-catalytic reduction10.1039/C8TA01621F ↗
5. Intercalation chemistry in a LDH system: anion exchange process and staging phenomenon investigated by means of time-resolved, in situ X-ray diffraction10.1039/c001678k ↗
6. Transition metal-containing mixed oxides catalysts derived from LDH precursors for short-chain hydrocarbons oxidation10.1016/j.apcata.2011.01.028 ↗
7. Engineered cellular uptake and controlled drug delivery using two dimensional nanoparticle and polymer for cancer treatment10.1021/acs.molpharmaceut.7b01119 ↗
8. Reactive and functionalized LDH fillers for polymer10.1016/j.jpcs.2007.10.019 ↗
9. Exfoliation of layered double hydroxide solids into functional nanosheets10.1016/j.clay.2017.04.021 ↗
10. Zhao · 2009 · vol. 117 · 1115
11. Layered zinc hydroxide salts: delamination, preferred orientation of hydroxide lamellae, and formation of ZnO nanodiscs10.1016/j.jcis.2011.04.024 ↗
12. Doping, contact and interface engineering of two-dimensional layered transition metal dichalcogenides transistors10.1002/adfm.201603484 ↗
13. Phosphorene: from theory to applications10.1038/natrevmats.2016.61 ↗
14. Quantum Espresso: a modular and open-source software project for quantum simulations of materials10.1088/0953-8984/21/39/395502 ↗
15. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
16. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
17. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
18. Soft self-consistent pseudopotentials in a generalized eingenvalue formalism10.1103/PhysRevB.41.7892 ↗
19. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
20. Etude structurale des hydroxynitrates de nickel et de zinc. I. Classification structurale10.1107/S0567740873005285 ↗
21. Simonkolleite, Zn5(OH)8Cl2(H2O), a decorated interrupted-sheet structure of the form [Mϕ2]410.3749/gscanmin.40.3.939 ↗
22. The crystal structure of zinc hydroxide nitrate, Zn5(OH)8(NO3)2.2H2O10.1107/S0567740870003230 ↗
23. The crystal structure of gordaite NaZn4(SO4)(OH)6Cl.6H2O
24. Similarities between zinc hydroxide chloride monohydrate and its dehydrated form: a theoretical study of their structures and anionic exchange properties10.1021/jp504051z ↗
25. Theoretical study of the anion exchange properties and the thermal decomposition of Zn5(OH)8(NO3)22H2O and Zn5(OH)8(NO3)22NH310.1016/j.clay.2015.05.011 ↗
26. Higher-accuracy Van der Waals density functional
27. Van der Waals density functional: an appropriate exchange functional10.1103/PhysRevB.81.161104 ↗
28. Van der Waals interactions and the properties of graphite and 2H-, 3R- and 1T-MoS2: a comparative study10.1016/j.commatsci.2018.05.045 ↗
29. Thermal contraction and disordering of the Al(110) surface10.1103/PhysRevLett.82.3296 ↗
30. DFT study of the intercalation of layered double hydroxides and layered hydroxide salts with dodecylsulfate and dodecylbenzene sulfonate: exfoliation and hydration properties10.1016/j.clay.2017.03.018 ↗
31. Layered hydroxide metal acetates (metal = zinc, cobalt, and nickel): elaboration via hydrolysis in polyol medium and comparative study10.1021/cm991179j ↗
32. Colorful and transparent poly(vinyl alcohol) composite films filled with layered zinc hydroxide salts, intercalated with anionic orange azo dyes (methyl orange and orange II)10.1016/j.matchemphys.2012.03.007 ↗
33. The effect of polymers onto the size of zinc layered hydroxide salt and its calcined product10.1016/j.solidstatesciences.2008.06.006 ↗
34. Atomically thin MoS2: a new direct-gap semiconductor10.1103/PhysRevLett.105.136805 ↗
35. Synthesis, cation exchange and dehydration/rehydration of sodium gordaite: NaZn4(OH)6(SO4)Cl.6H2O10.1016/j.clay.2017.05.029 ↗