Electronic and optical properties of Mn impurities in ultra-thin ZnO nanowires: Insights from density-functional theory

Rosa, A. L.; Tacca, L. L.; Frauenheim, Th.; Lima, Erika Nascimento

doi:10.1016/j.physe.2018.12.030

Cited by 8 publications

(3 citation statements)

References 45 publications

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“…Of course, the band gaps acquired from BS and DOS are half of the real experimental works that stem from using the GGA approximation method, but the optical gap from the dielectric imaginary part (the optical excitation energies [52]) depicts closer values to the experimental reports (as depicted in table 2). Besides, the peaks and edge of the dielectric function of our work have good agreement with other reports [53][54][55][56].…”

Section: First-principles Simulation Resultssupporting

confidence: 92%

Effect of ZnO nanorods and nanotubes on the electrical and optical characteristics of organic and perovskite light-emitting diodes

Mohammadnejad¹,

Ahadzadeh²,

Rezaie³

2021

Nanotechnology

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Due to their suitable electrical and optical properties, ZnO nanostructure-based organic light-emitting diodes (LEDs) and perovskite LEDs can be utilized in the optoelectronics industry. A combination of ZnO nanorods and nanotubes with various types of polymers or hybrid perovskites leads to better waveguides and transportation of carriers. Therefore, more efficient LEDs are offered to the industry. In this research, four devices, including ZnO nanorod (nanotube)/MEH-PPV (CH3NH3PbI3) LEDs are simulated by SILVACO TCAD software. To provide deeper understanding of the impact of applying nanorods and nanotubes in hybrid heterostructures, an ab initio study has been conducted and the electronic structure, density of states, absorption coefficient and dielectric function of each of these nanostructures have been scrutinized. Subsequently, the obtained data have been utilized in the SILVACO simulation, and characteristics such as the current–voltage curve, light power–voltage curve, electroluminescence (EL) spectra and radiative recombination rate of four devices have been investigated. By employing a combination of a perovskite layer and ZnO nanotubes, the turn-on voltage of the simulated devices has been decreased from 13.7 V to 1.1 V. Moreover, a drastic increment in ultraviolet emission from devices based on ZnO nanotubes can be seen, which stems from occurrence of the whispering gallery mode and low defects of nanotubes compared to nanorods. A redshift caused by a reduction in the band gaps of the nanostructures can also be observed in the EL spectra.

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Section: First-principles Simulation Resultssupporting

confidence: 92%

Effect of ZnO nanorods and nanotubes on the electrical and optical characteristics of organic and perovskite light-emitting diodes

Mohammadnejad¹,

Ahadzadeh²,

Rezaie³

2021

Nanotechnology

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“…Among several efficient efforts applied to reduce the mentioned drawbacks, developing ZnO-based heterojunc-tion with different bandgap materials was obtained to be one of the preferences [6]. Depending on the magnetic property, stability, and high surface area to volume ratio property, iron and manganese oxides are reported to be promising materials [7][8][9].…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Characterization of PVA-Assisted Metal Oxide Nanomaterials: Surface Area, Porosity, and Electrochemical Property Improvement

Abebe

Murthy

Zereffa

et al. 2020

Journal of Nanomaterials

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The poly(vinyl alcohol)-assisted sol-gel-self-propagation route has been used for the synthesis of porous binary metal oxide nanocomposites (BMONCs) and ternary metal oxide nanocomposites (TMONCs). The effects of synthesis techniques, precursor’s type, amount of PVA loading, and precursor’s percentage were studied. The optical, chemical bonding, crystallinity, morphological, textural, and electrochemical properties of the synthesized materials were characterized by UV-vis-DRS/UV-vis, FT-IR, XRD, SEM/EDX and TEM/HRTEM/SAED, BET, and CV/EIS techniques, respectively. The porous nature of the materials was confirmed by SEM, BET, and SAED analytical techniques. Using XRD and TEM analysis, the approximate particle size of the materials was confirmed to be in the nanometer range (~7-70 nm). The EDX and HRTEM analysis was confirming the presence of predictable composition and actuality of the composites, respectively. Moving from bare ZnO to ternary nanocomposites, the great morphological, surface area, and electrochemical property enhancement was confirmed. The charge transfer capability order was obtained to be ZnO/Fe2O3/Mn2O3 > ZnO/Fe2O3 > ZnO/Mn2O3 > ZnO. The respective approximate electron transfer resistance value is 7, 25, 61, and 65 Ω. Therefore, this work can improve the toxicity towards solvent used, surface area to volume ratio, and aggregation/agglomeration problem and also enhance the charge transfer capability due to the heterojunction.

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“…Up to now, the semiconductor materials as the principal actors in optoelectronic, spintronic and nanoelectronic applications have been received rising attention, owing to their special physical properties [1][2][3][4][5][6][7][8]. Amongst these semiconductors, notably those with a large and direct bandgap, zinc oxide (ZnO) with = E 3.37 eV g [9] is considered one of the most hopeful materials for special applications such as gas sensors [10], photo catalysis [11,12], light emitting diodes (LEDs) [13], solar cells and UV-detectors [14][15][16]. Recently, after successfully synthesizing graphene-like zinc oxide monolayer [17], many experimental and theoretical researches have shown outstanding optical and electronic properties in ZnO nanosheet as a two dimensional (2D) semiconductor [18][19][20][21] by dint of the effect of quantum confinement, high surface area and high chemical reaction activity, which make it attractive especially for storage, photonic and electronic devices [18].…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of ZnO nanosheet doped and codoped with Be and/or Mg for ultraviolet optoelectronic technologies: density functional calculations

et al. 2019

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Theoretically, the density functional calculations have been effectuated for investigating electronic and optical properties of zinc oxide nanosheet doped and codoped with Be and/or Mg utilizing the generalized gradient approximation modified Becke–Johnson (GGA-mBJ) approach. The computed results show that the ZnBeO, ZnMgO and ZnBeMgO in nanosheet structure, referring to their low formation energy values, are more stable than those in bulk one. Furthermore, the bandgap of ZnO monolayer can be effectively modulated through substitution of Zn atoms by Be and/or Mg. In addition to that, by incorporating Be and/or Mg, the absorption peaks of ZnO nanosheet shift into the shorter UV-wavelength side as well as its reflectivity becomes lower. These results indicate that doping and codoping process of ZnO monolayer with Be and/or Mg are two efficient ways to modulate electronic and optical properties for ultraviolet optoelectronic technologies.

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Electronic and optical properties of Mn impurities in ultra-thin ZnO nanowires: Insights from density-functional theory

Cited by 8 publications

References 45 publications

Effect of ZnO nanorods and nanotubes on the electrical and optical characteristics of organic and perovskite light-emitting diodes

Effect of ZnO nanorods and nanotubes on the electrical and optical characteristics of organic and perovskite light-emitting diodes

Synthesis and Characterization of PVA-Assisted Metal Oxide Nanomaterials: Surface Area, Porosity, and Electrochemical Property Improvement

Electronic and optical properties of ZnO nanosheet doped and codoped with Be and/or Mg for ultraviolet optoelectronic technologies: density functional calculations

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