Optoelectronic Properties of Pure and Co Doped Indium Oxide by Hubbard and modified Becke–Johnson Exchange Potentials

Aliabad, H. A. Rahnamaye; Bazrafshan, M.; Vaezi, H.; Yousaf, Masood; Munir, Junaid; Saeed, M. A.

doi:10.1088/0256-307x/30/12/127101

Cited by 12 publications

(3 citation statements)

References 26 publications

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“…The band gap's nature is direct at Γ direction under all pressures. Obtained band gap values at zero pressure are achieved 0.49 and 0.45 eV for mBJ and mBJ + SO, respectively, which are in close agreement with the band gaps reported by other (see Table 1) 8,9,[35][36][37][38][39][42][43][44][45][46] . The variation of band gap values with pressures is shown in Fig.…”

Section: Optoelectronic Resultssupporting

confidence: 90%

“…Pressure -dependent optoelectronic and transport properties of Tl 2 O 3 were calculated by the full-potential linearized augmented plane wave method (FP-LAPW). For calculation of the exchange-correlation potentials, the modified Becke-Johnson (mBJ) functionals [34][35][36][37][38] with spin-orbit coupling are used as implemented in the Wien2k package. The electronic wave functions are expanded by the plane-wave cutoff value of K max × R MT = 7.0 in the interstitial region (R MT is the smallest atomic muffin tin sphere radius).…”

Section: Computational Detailsmentioning

confidence: 99%

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High-performance optoelectronic and thermoelectric properties of transparent conductors based on Tl2O3 under pressure

Rahnamaye Aliabad,

Asadpour Arzefooni,

Sadati

et al. 2024

Sci Rep

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In this work, the full-potential linearized augmented plane wave method (FP- LAPW) and the modified Becke-Johnson (mBJ) functional with spin–orbit (SO) coupling are used the obtain the structural, optoelectronic and thermoelectric properties of Tl2O3 under pressure. The results show that Tl2O3, as transparent conducting oxide (TCO), is a direct bandgap semiconductor with a band gap of 1.23 eV. The band gap value and the effective mass of electrons increases by increasing pressure. Density of state spectra reveal that the nature of electrons in Tl-6s state in the bottom of conduction band, like free electrons in s state, is responsible for the conducting behavior of Tl2O3. A blue shift is observed in optical spectra such as electron energy loss and absorption spectra with an increase in pressure. Obtained dielectric constants under pressure are inversely proportional to the band gap value according to Penn model. The effects of pressure on thermometric properties are also explored. The hydrostatic pressure increases Seebeck coefficient, while it decreases thermal conductivity that is an effective way to the enhancement of the thermoelectric efficiency of TCOs. A figure of merit (ZT) of 0.98 in p-type Tl2O3 is achieved that is desirable for using in thermoelectric devices.

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Section: Optoelectronic Resultssupporting

confidence: 90%

Section: Computational Detailsmentioning

confidence: 99%

High-performance optoelectronic and thermoelectric properties of transparent conductors based on Tl2O3 under pressure

Rahnamaye Aliabad,

Asadpour Arzefooni,

Sadati

et al. 2024

Sci Rep

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show abstract

“…(2,14 nm), ocorrem mudanças nos níveis de energia, e de acordo com Kundu et al (2005), pode ocorrer a formação de hidrogênio excitônico devido à interação com ondas eletromagnéticas. No presente trabalho nota-se variações no valor de band gap, fato que poderia ser atribuída ao efeito do confinamento quântico, no entanto, o tamanho das nanoestruturas obtidas é maior que o raio excitônico de Bohr para In 2 O 3 implicando que esse efeito não deve estar fortemente presente ALIABAD et al, 2013] .…”

Section: Microscopia Eletrônica De Varredura Por Emissão De Campo (Mev-feg) E Microscopia Eletrônica De Transmissão (Met)unclassified

Preparação e estudo das propriedades fotoluminescentes de nanoestruturas de In2O3 puro e dopado com íons La3+ e Er3+

Lemos¹

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In this study were obtained pure and doped indium oxide (In 2 O 3 ) nanoparticles with different concentrations of La 3+ and Er 3+ , rare-earth ions (RE), from the preparation of the hydroxide indium (In(OH) 3 ) by microwave hydrothermal method followed by calcination in a microwave oven. The precursors, pure In(OH) 3 and REdoped In(OH) 3 , were synthesized at 140 °C with a short time reaction of 2.0 minutes, and from the calcination of such materials in a microwave oven at 350 °C for 2.0 min particles were obtained pure and doped In 2 O 3 . The X-ray diffraction showed the formation of the cubic phase for the pure In 2 O 3 and two phases, cubic and rhombohedral, for the samples doped with different concentrations of La 3+ and Er 3+ ions, indicating that the addition of the RE ions in the In 2 O 3 lattice leads to a structural rearrangement with the formation of the second phase. The characteristic Raman modes for the cubic and rhombohedral In 2 O 3 structures were observed for the pure and doped samples, respectively, and the presence of RE ions generates local distortions, causing a disorder to short range in the In 2 O 3 structure. The structural changes resulting from the effect of the incorporation of the Er 3+ and La 3+ were also observed in the images of electron diffraction patterns. Nanoparticles around 10 nm from rounded to cubic shapes, wherein the sample doped with a higher concentration of La 3+ ions exhibited a more regular cubic morphology, was observed by scanning and transmission electronic microscopy. Uv-vis spectra revealed absorption bands resulting from the Er 3+ f-f transitions, which are intensified with increasing concentration of these ions incorporated into the In 2 O 3 network, while the samples doped with La 3+ ions were characterized by the absence of absorption in the visible region. All samples showed photoluminescent properties with a broad band emission in the visible region and maximum peak in the orange region mainly attributed to the presence of oxygen vacancies. The photoluminescence phenomenon is related to structural defects on medium and short ranges that may be generated during the preparation of the materials in the presence of different concentrations of La 3+ and Er 3+ added in the crystalline In 2 O 3 lattice. These defects exert important role related to semiconductor features, in this study the influence of doping on photocatalytic performance of the synthesized materials was verified.

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Comparative studies of C7H10N2 pyridine and C7H10N2S pyrrole for optoelectronic applications by mBJ approach

2021

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Optoelectronic Properties of Pure and Co Doped Indium Oxide by Hubbard and modified Becke–Johnson Exchange Potentials

Cited by 12 publications

References 26 publications

High-performance optoelectronic and thermoelectric properties of transparent conductors based on Tl2O3 under pressure

High-performance optoelectronic and thermoelectric properties of transparent conductors based on Tl2O3 under pressure

Preparação e estudo das propriedades fotoluminescentes de nanoestruturas de In2O3 puro e dopado com íons La3+ e Er3+

Comparative studies of C7H10N2 pyridine and C7H10N2S pyrrole for optoelectronic applications by mBJ approach

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