Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

Szakacs, Csaba E.; S, Erika F. Merschrod; Poduska, Kristin M.

doi:10.3390/computation1010016

Cited by 18 publications

(12 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…32 The B3LYP functional yields reasonable results for small clusters in earlier studies and has been reliable for predicting energy gap values for a variety of metal oxides. [32][33][34]…”

Section: Computational Detailsmentioning

confidence: 99%

Experimental and first-principles study of guanine adsorption on ZnO clusters

Chandraboss

Karthikeyan

Senthilvelan

2014

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

Theoretical investigation of guanine, DNA base adsorption on the ZnO model clusters, viz., Zn2O2, Zn3O3, Zn4O4 ring (R) and Zn4O4 wurtzite (W) in terms of geometry, binding site, binding energy (EB), energy gap (Eg), electronic and spectral properties were studied by a density functional theory (DFT) method. The guanine adsorption on the ZnO (G-ZnO) clusters is modeled by the B3LYP/LanL2DZ method. The calculated binding energy (EB) and energy gap (Eg) of the guanine molecule are highly dependent on the nature of the cluster size and vary with the size of the clusters. Physisorption proceeded via formation of the NZn bond between guanine and the active Zn(2+) site on ZnO. The HOMO-LUMO energies show that charge transfer occurs in the G-ZnO clusters, from ZnO to guanine to better understand the interaction. The Mulliken charges are computed. The electronic properties of ZnO and G-ZnO clusters were compared with different basis sets (B3LYP/6-31G, B3LYP/6-311G, MP2/6-31G and MP2/LanL2DZ). Experimental information like microscopic and spectroscopic evidence is also included for understanding the guanine-ZnO interactions. The G-ZnO composite was prepared by a precipitation method and characterized by SEM with EDX, FT-IR and FT-RAMAN analysis. The interaction of guanine with ZnO nanoparticles was observed by UV-vis spectroscopy. The experimental results are compared with the DFT results in the light of these new insights.

show abstract

“…32 The B3LYP functional yields reasonable results for small clusters in earlier studies and has been reliable for predicting energy gap values for a variety of metal oxides. [32][33][34]…”

Section: Computational Detailsmentioning

confidence: 99%

Experimental and first-principles study of guanine adsorption on ZnO clusters

Chandraboss

Karthikeyan

Senthilvelan

2014

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…Therefore, we need a simulation approach to predict the resulting morphology in the modification of ZnO. The morphological modification of various materials, especially ZnO, can be predicted using the Density Functional Theory (DFT) simulation method because the obtained calculations are close to the experimental results [10]. In this study, the ZnO Monolayer will be simulated using DFT to analyze the geometry and electronics properties of the material.…”

Section: Introductionmentioning

confidence: 99%

Study of the Structure and Electronic Properties of the ZnO Monolayer: Density Functional Theory

Raihan

Wungu

Yuliarto

2021

CERiMRE

View full text Add to dashboard Cite

ZnO has received considerable attention since it has promising applications in electronic devices. Although many studies have explored the potential of ZnO as a promising material, the precise role of geometric in ZnO remains unclear. This study deals with the electronic structure of the ZnO monolayer using density functional theory (DFT). The DFT was used to investigate the band structure and density of states of the ZnO monolayer. It is observed that the structural change of ZnO from bulk to monolayer increases the bandgap by 1.84 eV without changes its natural characteristic. Moreover, This study provides information about the properties of the ZnO monolayer and its potential in electronic and magnetic devices application.

show abstract

“…The molecular orbitals (MO) of OPCBM on ZnO x are studied by using Gaussian program and shown in Figure . In order to improve calculation efficiencies, we constructed a ZnO x cluster consisted of 33 Zn and 33 O atoms according to the previous density functional theory (DFT) calculations . Figure a shows the highest occupied MOs (HOMOs) and the lowest unoccupied MOs (LUMO) of OPCBM .…”

Section: Resultsmentioning

confidence: 67%

Boosting Organic Photovoltaic Performance Over 11% Efficiency With Photoconductive Fullerene Interfacial Modifier

et al. 2017

View full text Add to dashboard Cite

A interfacial modifier, [5,6]‐open azafulleroid (OPCBM) is utilized to engineer the organics–metal oxide heterojunction of inverted organic photovoltaics (OPVs). Mechanistic studies disclose that the OPCBM treatment not only passivates the metal oxide surface defects, but also improves energetic alignment and conductivity of interlayer due to the excited charge transfer characteristics from azafulleroid to ZnOx. With the assistance of π‐orbital hybridization from fullerene to the beneath ZnOx (through anchoring group), the electronic coupling and charge transfer from organics to metal oxide are effectively enhanced through the mediation of OPCBM modifier. It enables the overall internal quantum efficiency (IQE) approaching 100% and fill factor of 0.77 for the PTB7‐Th:PC71BM based inverted OPVs, with the best PCE as high as 11.3%.

show abstract

Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

Cited by 18 publications

References 36 publications

Experimental and first-principles study of guanine adsorption on ZnO clusters

Experimental and first-principles study of guanine adsorption on ZnO clusters

Study of the Structure and Electronic Properties of the ZnO Monolayer: Density Functional Theory

Boosting Organic Photovoltaic Performance Over 11% Efficiency With Photoconductive Fullerene Interfacial Modifier

Contact Info

Product

Resources

About