First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

Domínguez, A.; Lorke, Michael; Schoenhalz, Aline L.; Rosa, A. L.; Frauenheim, Thomas; Rocha, Alexandre Reily; Dalpian, Gustavo M.

doi:10.1063/1.4879676

Cited by 17 publications

(31 citation statements)

References 68 publications

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“…Similar quantum confinement effect has been recently reported for ZnO surfaces and nanowires by Dominguez et al. 50 The band structures of the ZnO:HQ superlattices 2-4 are given in Supporting Information.…”

Section: Electronic Properties and Band Structure Engineeringsupporting

confidence: 55%

“…46 Concerning previous computational studies on ZnO, PBE0 band gaps of 3.32 and 3.2 eV have been predicted using full-potential linearized augmented-planewave (FLAPW) and projector-augmented-wave (PAW) basis sets, respectively. [47][48][49][50] The band structure of bulk ZnO calculated at the PBE0/TZVP level of theory is shown in Figure 5a and a comparison to the band structures calculated with the SVP and TZVPP level basis sets is shown in Supporting information. Figure 5 also shows the band-projected electron densities for the highest valence band (VB) and the lowest conduction band (CB).…”

Section: Electronic Properties and Band Structure Engineeringmentioning

confidence: 99%

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Atomic-Level Structural and Electronic Properties of Hybrid Inorganic–Organic ZnO:Hydroquinone Superlattices Fabricated by ALD/MLD

2015

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Ab initio calculationsWe investigate crystalline ZnO:hydroquinone (HQ) superlattices grown layer-by-layer by the combined atomic/molecular layer deposition (ALD/MLD) technique; such ALD/MLD layerengineered inorganic-organic thin films form a fundamentally new category of functional coherent hybrid materials that cannot be prepared by any other existing technique. Using quantum chemical methods, we derive atomic-level structural models for the ZnO:HQ superlattices and investigate their structural, spectroscopic, and electronic properties. By comparing the theoretical results with our experimental data we provide a detailed interpretation of experimentally measured infrared spectra, proving the presence of organic interfaces within the crystalline ZnO:HQ superlattices. We moreover show how the band structure of the hybrid material can be tailored by simple and experimentally feasible modifications of the organic constituent. The guidelines for the bandstructure engineering of ZnO:HQ superlattices should be valuable for the systematic enhancement and exploitation of the functional properties of ALD/MLD-grown inorganic-organic superlattices and nanolaminates in general.

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Section: Electronic Properties and Band Structure Engineeringsupporting

confidence: 55%

Section: Electronic Properties and Band Structure Engineeringmentioning

confidence: 99%

Atomic-Level Structural and Electronic Properties of Hybrid Inorganic–Organic ZnO:Hydroquinone Superlattices Fabricated by ALD/MLD

2015

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“…Amine‐based interface modifiers have been of interest in ZnO surface engineering: for example, dodecylamine ligands have been shown to passivate surface hydroxide‐related defects in ZnO nanocrystals; additionally, simple species such as polyethylenimine ethoxylated (PEIE) have been shown to produce low‐work‐function surfaces on oxide (including ZnO), metal, and polymer semiconductor materials . These species are generally calculated to bond non‐dissociatively with the surface (by physisorption), and the preferred geometry enabling hydrogen bonds to form . Acetylacetone and acetylacetonate have been considered as alternative anchoring groups to carboxylic acids due to their reasonably high absorption energies and lower acidity which may reduce chemical etching of the ZnO surface .…”

Section: Surface Modification and Modulation Of Electronic Propertiesmentioning

confidence: 99%

“…Δ V interface is calculated from the electron density difference between the different interfacial components, and thus depends strongly on the nature of the bonding between the molecule and the ZnO. The degree of electron transfer at the interface strongly influences this term and is very sensitive to the defect chemistry of the ZnO (and the carrier concentration), the organic modifier, and the bonding between the two species; additionally, the creation of hybrid interface states may have a substantial impact on the functional properties of the interface . Several studies considering models of the (

10 \bar{1} 0

) interface have been carried out to investigate electronic interaction and transfer between the oxide and organic species: for example, carboxylic‐acid linkers have been calculated to transfer ca.…”

Section: Surface Modification and Modulation Of Electronic Propertiesmentioning

confidence: 99%

Surface Structure Modification of ZnO and the Impact on Electronic Properties

2016

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Zinc oxide (ZnO) is a widely utilized, versatile material implemented in a diverse range of technological applications, particularly in optoelectronic devices where its inherent transparency, tunable electronic properties, and accessible nanostructures can be combined to confer superior device properties. ZnO is a complex material with a rich and intricate defect chemistry, and its properties can be extremely sensitive to processing methods and conditions; consequently, surface modification of ZnO using both inorganic and organic species has been explored to control and regulate its surface properties, particularly at heterointerfaces in electronic devices. Here, we describe in detail the properties of ZnO, particularly its surface chemistry and the role of defects in governing its electronic properties, and describe methods employed to modulate the behavior of asgrown ZnO and outline how the native and modified oxide interact with molecular materials. To illustrate the diverse range of surface modification methods and their subsequent influence on electronic properties, a comprehensive review of modification of ZnO surfaces at molecular interfaces in hybrid photovoltaic (hPV) and organic photovoltaic (OPV) devices is presented. This is a case study rather than a progress report, aiming to highlight the progress made towards controlling and altering the surface properties of ZnO, and to bring attention to the ways in which this may be achieved by using various interfacial modifiers (IMs).2

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“…A theoretical study based on density functional theory demonstrated that thiols can tailor the electronic properties of ZnO nanostructures . In particular, they considered ZnO(1010) surfaces and ZnO nanowires, and different monoligands like amino, carboxyl, and thiol groups.…”

Section: Covalent Bonding Of Chemical Groups On Nanostructured Zno Sumentioning

confidence: 99%

Surface Engineering of Nanostructured ZnO Surfaces

Laurenti

Stassi

Canavese

et al. 2016

Adv Materials Inter

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are oriented in one direction and their assembly and stacking produces the wurtzite hexagonal symmetry. The noncentrosymmetric and anisotropic crystalline structure of wurtzite-like ZnO generates very interesting properties such as piezo-and pyro-electricity: the application of an external stimulus, like mechanical stress or temperature, deforms the tetrahedron structure. This deformation results in a separation between the positive and negative centers of charge, inducing the formation of a dipole moment. [7,8] The polar surface and anisotropic structure of ZnO can be usefully exploited to form different kinds of micro and nanostructures from 0D to 3D, [5] including, but not limited to nanowires, [9][10][11][12] nanotubes, [13,14] nanobelts, [15][16][17][18][19] nanorings, [20] flower-like morphologies, [21][22][23][24][25] multipods, [26,27] tetrapods, [28][29][30] sponge-like structures [31][32][33][34] and so on [29,[35][36][37][38][39] (Figure 1). Therefore, several research efforts have been invested in studying various preparation procedures for ZnO micro and nano-materials. Wet chemical approaches, like sol-gel, hydrothermal growths, electrodeposition and template-assisted routes, [40,41] as well as vapor-phase methods, for example chemical vapour deposition (CVD), physical vapour deposition (PVD) including sputtering and evaporation approaches, [42][43][44] and epitaxial growth methods [45] are among the most used ones. The great advantages of the wet chemical approaches are the high synthesis versatility, low temperature employed and low costs. [9] From the other side, dry methods take advantage of the high quality and excellent control over the level of crystallinity of the synthesized ZnO structures, as well as the absence of contamination and high purity of the final material. [46] The combination of different properties with the ease and high versatile synthesis of ZnO material in different micro and nanostructures offers a huge possibility of potential applications.For example, ZnO is already used as an efficient catalyst in the selective oxidation of involving oxygenates (i.e., alcohols, aldehydes, and carboxylic acids) and in methanol synthesis catalysts. It is also largely applied as protective, anti-corrosion layer in galvanized steel products, [49][50][51] as well as in paints and sunscreens as an UV absorber. Its biocompatibility makes this material suitable, in the form of microparticles, for paste formulations in cosmetic applications.The combination of the piezoelectric with the semiconducting properties of ZnO is found to result into new exciting physical properties, [52][53][54] and it has recently opened the research field to energy harvesting application. ZnO nanomaterials can be thus used as nanogenerators, able to convert the mechanical deformation from the surrounding environment into electrical Zinc Oxide (ZnO) nanostructures represent promising substrate materials for numerous applications, ranging from new generation solar cells, to bio-and chemical sensors. This interest is due ...

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First principles investigations on the electronic structure of anchor groups on ZnO nanowires and surfaces

Cited by 17 publications

References 68 publications

Atomic-Level Structural and Electronic Properties of Hybrid Inorganic–Organic ZnO:Hydroquinone Superlattices Fabricated by ALD/MLD

Atomic-Level Structural and Electronic Properties of Hybrid Inorganic–Organic ZnO:Hydroquinone Superlattices Fabricated by ALD/MLD

Surface Structure Modification of ZnO and the Impact on Electronic Properties

Surface Engineering of Nanostructured ZnO Surfaces

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