First-Principles Study of the Surface of Wurtzite ZnO and ZnS - Implications for Nanostructure Formation

Na, Sung-Ho; Park, Chul‐Hong

doi:10.3938/jkps.54.867

Cited by 54 publications

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“…These values are in good agreement with previous calculations 21,22 . However, when Ga atoms replace surface Zn atoms with a half monolayer (ML) coverage, the corresponding change of surface energy (Dc) calculated at (0001), 000 1 ð Þ, 10 10 ð Þ, and 11 20 ð Þsurfaces is significantly altered, as summarized in Figure 3a (also see Tables S1 and 2 and Figures S1 and 6a).…”

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confidence: 83%

“…Figure 1a shows conceptual schematics of different growth directions with distinct geometric properties and a possible scenario where surface substitutional atoms enable the modulation of surface energy with the expectation of changing the growth directions of ZnO wires. As is well known from previous results reported by other groups 21,22 , calculations show that for pure ZnO the surface energy of the polar 000 1 ð Þ plane is much larger than that of the non-polar 10 10 ð Þand 11 20 ð Þplanes (Supplementary Figure S1). This leads to a polar growth direction with equivalent non-polar side facets with hexagonal symmetry, which are low-index crystallographic planes and low-energy surfaces (as depicted in the left of Figure 1a).…”

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confidence: 69%

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Recent Progress in Synthesis of Plate-like ZnO and its Applications: A Review

Jang¹

2017

J. Korean Ceram. Soc

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ZnO is a wide band-gap semiconductor with piezoelectric properties suitable for opto-electronics, sensors, and as an electrode material. Controlling the shape and crystallography of any semiconducting nanomaterial is a key step towards extending their use in applications. Whilst anisotropic ZnO wires have been routinely fabricated, precise control over the specific surface facets and tailoring of polar and non-polar growth directions still requires significant refinement. Manipulating the surface energy of crystal facets is a generic approach for the rational design and growth of one-dimensional (1D) building blocks [1][2][3][4] . Although the surface energy is one basic factor for governing crystal nucleation and growth of anisotropic 1D structures, structural control based on surface energy minimization has not been yet demonstrated [5][6][7][8][9] . Here, we report an electronic configuration scheme to rationally modulate surface electrostatic energies for crystallographic-selective growth of ZnO wires. The facets and orientations of ZnO wires are transformed between hexagonal and rectangular/diamond cross-sections with polar and non-polar growth directions, exhibiting different optical and piezoelectrical properties. Our novel synthetic route for ZnO wire fabrication provides new opportunities for future opto-electronics, piezoelectronics, and electronics, with new topological properties.I norganic compound semiconductors with the inherent structural anisotropy continue to be of considerable interest for both fundamental science and potential technology applications due to their diverse functionalities and unique features combined with the dynamic electro-mechanical coupling and the static polarization [10][11][12][13][14] . In particular, the strong electrical polarization of wurtzite semiconductors such as ZnO and GaN, arising from non-central symmetry and crystallographic polarity, has a profound effect on carrier concentration, energy band structure, photon emission energy, and excitonic behavior [1][2][3][4] . Thus, the nature of the terminating surface on wurtzite crystal, which is intimately associated with the growth direction and the bonding state, can play a crucial role in its electrical, optical, and photophysical features. Furthermore, such anisotropic phenomena are particularly striking and relevant for one-dimensional (1D) structure due to its geometric crystal structure with the highly uniaxial anisotropy as well as the highly confined strain and polarization field, compared to bulk and film structures. Hence, tailoring facets and crystal shapes of 1D wurtzite materials through control of crystal preferred growth orientation is an effective way for achieving not only designed physical properties, but also the ability to manipulate the polarization between parallel to and perpendicular to their length. This in turn allows for creating a new concept of topological architecture and unique function pertinent to potential device applications. However, because of chemically active polar surfaces wi...

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confidence: 83%

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confidence: 69%

Recent Progress in Synthesis of Plate-like ZnO and its Applications: A Review

Jang¹

2017

J. Korean Ceram. Soc

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“…We used Si, graphene/Si, and graphene/PET as the , and SAED data, we infer that the growth rates are varied with different directions result in the growth process, which could be depicted in Figure 2 e. Initially, the ZnO sheets are self-organized in hexagonal single-crystalline structures and the crystal continues to grow in the direction of (0110) plane, forming a more stable parallelogram-shaped structure with the surface normal in <0001> orientation and the longest edge in (1010) plane. [ 19 ] For the prolonged time of synthesis, fl akes do not grow in lateral directions beyond a maximum average dimension but new fl akes are formed over the old ones, forming a multilayer stack. Figure 2 f summarizes the change of dimension and thickness of the fl akes by the growth period.…”

Section: Communicationmentioning

confidence: 99%

Controlled Synthesis of Single‐Crystalline ZnO Nanoflakes on Arbitrary Substrates at Ambient Conditions

Vabbina

Karabiyik

Al-Amin

et al. 2013

Part & Part Syst Charact

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www.particle-journal.com www.MaterialsViews.com COMMUNICATIONsubstrates for 2D morphology-controlled ZnO nanostructure growth. Graphene is a 2D carbon nanostructure, which has been studied extensively in recent years due its remarkable mechanical, optical, and electronic properties. [ 13 ] These properties makes graphene a promising candidate for many potential applications including electronic and optical devices. Graphene electrodes with nanostructures can also be applied as synergistic electrodes for different fl exible and transparent conducting devices. The growth mechanism of the synthesized 2D ZnO nanostructures is studied in detail with the help of scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), and selected area electron diffraction (SAED). Based on the data, we believe that ZnO nanofl akes are oriented along (0001) plane and grow laterally along (0110) plane. Furthermore, the electrical and optical data show excellent conduction and transmission properties, respectively. Our synthesis method is a low-cost, low-temperature, scalable, and potentially high-throughput process, which can be further extended for the synthesis of wide range of other 2D materials for different applications in electronics and optoelectronics devices.We used zinc nitrate hexahydrate [ZNH; Zn(NO 3 )·6H 2 O] and hexamethylenetetramine [HMT; (CH 2 ) 6 ·N 4 ] (both from SigmaAldrich) for the sonochemical synthesis of ZnO nanofl akes. [ 12 ] ZNH provides Zn 2+ ions and H 2 O molecules in the solution provide O 2− ions. HMT has been used as a shape-inducing polymer in ZnO nanowire growth as polymer as it attaches to the nonpolar facets of ZnO cutting the supply of Zn 2+ ions, thus allowing the growth of ZnO in only <0001> direction. [ 14 ] However, the shape of the nanostructures strongly depends on the concentration of ZNH/HMT solutions, which affects the precipitation mechanism of the oxide. [ 15,16 ] It was observed that as the concentration of ZNH/HMT aqueous solution increased, the length of the ZnO nanorods decreased. [ 15 ] In the present case, the concentration of the precursors is increased by 10-20 times and the sonication amplitude is increased by 20% compared with the earlier process. [ 12 ] The process temperature does not exceed 70 ° C, as amplitude of the sonication is increased. At the higher concentrations used in this process and fast reaction rates achieved under sonication, HMT releases large amounts of OH − and NH 4 + ions in a short period of time. At this higher concentrations, precipitation of Zn 2+ ions occurs at faster rate than required for HMT-assisted oriented growth of ZnO nanostructures, [ 14,15 ] resulting in growth of nonpolar planes of ZnO along with polar (0001) plane forming parallelogram-shaped 2D ZnO nanofl akes.Figure 1 a,b shows the SEM pictures of the ZnO nanofl ake growth on Si substrate at 30 s and 1 min. 2D ZnO nanofl akes grow from sheet structures to hexagonal crystal structure, Semiconductor nanostructures have attracted considerable research i...

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“…However, since ultrawide ZnO nanosheets which have high specific surface area were synthesized, [34] they are expected to have the highest surface-tovolume ratio and can be used as gas sensors. Many synthesized ZnO nanosheets have been expected to be wurtzite or planar graphite-like structures [15][16][17] but they have never been expected to be graphene-like structures. Recently, the single ZnO monolayer with graphene-like structure was theoretically studied and its elastic, piezoelectric, electronic and optical properties were investigated from the first principles calculations [35].…”

Section: Introductionmentioning

confidence: 99%

“…It can also be used as transducers and sensors due to their strong piezoelectricity. Different surfaces of the wurtzite ZnO [15,16] and planar graphite-like structure [17] have been studied. A large number of different ZnO nanostructures such as nanorods [18], nanowires [19][20][21], nanocombs [22], nanorings [23] and nanotubes [24,25] have been prepared and studied their properties.…”

Section: Introductionmentioning

confidence: 99%

First principles investigation of oxygen adsorptions on hydrogen–terminated ZnO graphene-like nanosheets

Kaewruksa

Ruangpornvisuti

2011

J Mol Model

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The structures of ZnO graphene-like nanosheets (ZnOGLNS), i.e., ZnO aromatic-like (AL-ZnONS), naphthalene-like (NLL-ZnONS), pyrene-like (PRL-ZnONS), coronene-like (CNL-ZnONS) and circumcoronene-like (CCL-ZnONS) and their oxygen adsorptions were obtained using the B3LYP/LanL2DZ method. Adsorption energies of O(2) on AL-ZnONS, NLL-ZnONS, PRL-ZnONS, CNL-ZnONS and CCL-ZnONS are reported. The bond strengths of the most inner Zn-O bonds of ZnOGLNSs are in order: CCL-ZnONS > CNL-ZnONS > PRL-ZnONS. It was found that chemisorptions of O(2) occur on the hydride atoms of zinc-hydride in the ZnOGLNSs. Physisorptions of O(2) only occurring over the plane of ZnOGLNS were found. All the ZnOGLNSs are oxygen sensitive materials and would be developed to be oxygen sensor based on electrical conductivity.

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First-Principles Study of the Surface of Wurtzite ZnO and ZnS - Implications for Nanostructure Formation

Cited by 54 publications

References 0 publications

Recent Progress in Synthesis of Plate-like ZnO and its Applications: A Review

Recent Progress in Synthesis of Plate-like ZnO and its Applications: A Review

Controlled Synthesis of Single‐Crystalline ZnO Nanoflakes on Arbitrary Substrates at Ambient Conditions

First principles investigation of oxygen adsorptions on hydrogen–terminated ZnO graphene-like nanosheets

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