Enhanced thermoelectric properties of N-doped ZnO and SrTiO3: A first-principles study

Sikam, Pornsawan; Sararat, Chayanin; Moontragoon, Pairot; Kaewmaraya, Thanayut; Maensiri, Santi

doi:10.1016/j.apsusc.2018.02.196

Cited by 27 publications

(9 citation statements)

References 25 publications

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“…more free electrons will be generated from donor states, resulting in the shifting of the Ef state to higher level (in the conduction band). This point is important because the Fermi level affects the TE properties [14]. Al and Ga on the ZnO could engineer DOS of the ZnO, which might lead to appreciating its optical and TE properties.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Because of the very simple routes to prepare the ZnO, there are a number of research efforts trying to apply it in various applications: solar cells [5], photocatalysts for degradation reaction [6,7], transistors [8] and gas sensors [9]. In addition, in the last two decades the ZnO has attracted attention for its prospects to be used in thermoelectric devices [10][11][12][13][14]. An advantage of ZnO thermoelectric devices is that semiconductors are commonly known from theory to provide a larger Seebeck coefficient than metals.…”

Section: Introductionmentioning

confidence: 99%

“…Thus, ZnO is a potential candidate for efficient thermoelectric devices. There is an exploration route to improve thermoelectric properties of ZnO by doping it with other atoms, so that one could engineer the band structure and improve thermoelectric properties of the host materials [2,14,15].…”

Section: Introductionmentioning

confidence: 99%

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The study of structural, morphological and optical properties of (Al, Ga)-doped ZnO: DFT and experimental approaches

Sikam

Moontragoon

Ikonić

et al. 2019

Applied Surface Science

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ZnO is widely studied for several applications such as a photocatalyst, a working electrode for dye-sensitized solar cells and for thermoelectric devices. This work studies the effect of an increase in the number of carriers by doping ZnO with Al and Ga. The 6.25 mol% of Al-doped ZnO, 6.25 mol% of Ga-doped ZnO, and 12.5 mol% of (Al, Ga) co-doped ZnO nanoparticles were prepared using combustion method. The prepared samples were then characterized by X-ray diffraction, transmission electron microscope, energy-dispersive X-ray spectroscopy and UV-visible spectroscopy techniques. Moreover, density functional theory (DFT) was also employed for computational studies of Al and Ga doped ZnO. Optimized structures, density of states (DOS) and band structures of these materials were calculated using Vienna Ab initio Simulation Package code. From this study, Al and Ga are found to play an important role in morphology and optical properties of the ZnO, changing the band gap and Fermi level of ZnO. Then, the prepared samples were characterised for their thermoelectric properties, and modelling of thermoelectric properties of ZnO, Al-doped ZnO, Ga-doped ZnO and (Al, Ga)-co doped ZnO was performed using BoltzTraP code. Furthermore, the Seebeck coefficient, electrical conductivity, relaxation time, electronic thermal conductivity and power factor were studied. The experimental and computational results are pointing in the same direction, that the thermoelectric properties of the ZnO are changed by doping: the semiconducting ZnO transforms into metallic ZnO when doped with Al and Ga. This leads to ZnO showing new thermoelectric properties, in particular the Ga-doped ZnO and (Al, Ga)-co doped ZnO: they provide high electrical conductivity and power factor. Therefore, it is expected that these good properties might promote the ZnO to be a potential candidate for applications, especially in high efficiency thermoelectric devices.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The study of structural, morphological and optical properties of (Al, Ga)-doped ZnO: DFT and experimental approaches

Sikam

Moontragoon

Ikonić

et al. 2019

Applied Surface Science

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“…The previous experiments and theories have been found that the synergistic effect of cationic‐anions co‐doping could overcoming the negative effect of the cationic mono‐doping . Among all the anionic dopants, N‐doped STO is one successful example to extending the absorption edge to visible light, which is mainly due to a p ‐type doping character after one N atom substituting at a O site . Modak et al reported that the photocatalytic activity of W/Mo and N co‐doped STO under visible light was greatly enhanced .…”

Section: Introductionmentioning

confidence: 99%

Efficient Visible‐Light‐Induced Photocatalytic Activity of SrTiO₃ Co‐Doped With Os and N: A GGA + U Investigation

Wang

Zhang

Liu

et al. 2019

Physica Status Solidi (b)

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A systematic investigation based on spin-polarized DFT þ U has been carried out to study the electronic structure of charge compensated (Os, 2N)codoped SrTiO 3 as compared with that of pure SrTiO 3 , Os-doped SrTiO 3 , Ndoped SrTiO 3 , and charge non-compensated (Os, N)-codoped SrTiO 3 . The calculated band gap of pure SrTiO 3 is improved to 3.22 eV using GGA þ U method by choosing appropriate U values, which is in good agreement with the experimental value (3.25 eV). Although charge non-compensated codoping with (Os, N) significantly reduces the photoabsorption energy by introducing localized in-gap impurity states of Os-5d, N-2p, and O-2p, unfortunately, the presence of these states may hinder charge carrier mobility. The calculated results show that the charge compensated co-doping with one Os and two N leads to the complete passivation of the mid gap Os-5d and O-2p impurity states, thus the positions of the band edges are extended to satisfy the criteria for overall water splitting under visible-light. The present predictions demonstrate that the charge compensated (Os, 2N)-codoped SrTiO 3 can be a desirable effective photocatalyst for highly active visible-lightinduced hydrogen production from water splitting due to the enhanced visible-light activity as well as decreased electron-hole recombination rate.

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“…In recent years, many experiments are conducted on group V element doping in ZnO like N [10,11], P [12], As [13], and Sb [14] but there is very little paper are reported on bismuth doping in ZnO. Bi Zn -2V Zn mechanism is not deeply discussed and not enough evidence on the type of conductivity of Bi꞉ZnO.…”

Section: Introductionmentioning

confidence: 99%

Electrochemical and Structural Behavior of Bi Doped ZnO Materials Obtained with Solvothermal Synthesis Method

Sedefoğlu

Kavak

2021

Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi

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In this study, Bi-doped ZnO and undoped ZnO nanomaterials have been synthesized by the solvothermal reaction method. The effect of Bi doping on the structural and electrochemical properties has been investigated by X-ray diffractions (XRD), X-ray photoelectron spectroscopy (XPS) and, scanning electron microscopy (SEM). As seen from Xray diffraction spectra performed on the bulk material, it has been clearly observed that both Bi doping changed the preferred orientation of the nanopowder as ( 101) and Bi +3 ions were expectedly entered the lattice. Furthermore, this result has been supported by photoelectron spectra. Scanning electron microscopy images have shown the shapes and distributions of nanostructures of the samples. As a result, it is thought that Bi doping is suitable for obtaining p-type conductivity in ZnO materials for the experimental processes we applied to samples in the study.

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Enhanced thermoelectric properties of N-doped ZnO and SrTiO3: A first-principles study

Cited by 27 publications

References 25 publications

The study of structural, morphological and optical properties of (Al, Ga)-doped ZnO: DFT and experimental approaches

The study of structural, morphological and optical properties of (Al, Ga)-doped ZnO: DFT and experimental approaches

Efficient Visible‐Light‐Induced Photocatalytic Activity of SrTiO₃ Co‐Doped With Os and N: A GGA + U Investigation

Electrochemical and Structural Behavior of Bi Doped ZnO Materials Obtained with Solvothermal Synthesis Method

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Enhanced thermoelectric properties of N-doped ZnO and SrTiO3: A first-principles study

Cited by 27 publications

References 25 publications

The study of structural, morphological and optical properties of (Al, Ga)-doped ZnO: DFT and experimental approaches

The study of structural, morphological and optical properties of (Al, Ga)-doped ZnO: DFT and experimental approaches

Efficient Visible‐Light‐Induced Photocatalytic Activity of SrTiO3 Co‐Doped With Os and N: A GGA + U Investigation

Electrochemical and Structural Behavior of Bi Doped ZnO Materials Obtained with Solvothermal Synthesis Method

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Efficient Visible‐Light‐Induced Photocatalytic Activity of SrTiO₃ Co‐Doped With Os and N: A GGA + U Investigation