Multi-component ZnO alloys: Bandgap engineering, hetero-structures, and optoelectronic devices

Zhang, Teng; Li, Mingkai; Chen, Jian; Wang, Yang; Miao, Liangshuang; Lu, Yinmei; He, Yunbin

doi:10.1016/j.mser.2021.100661

Cited by 66 publications

(28 citation statements)

References 256 publications

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“…For the exchange-correlation energy, we used the generalized gradient approximation (GGA) proposed by Perdew, Burke, and Ernstzerhof (PBE) . The projector-augmented-wave (PAW) pseudopotential method was applied, , and the kinetic energy cutoff reached 500 eV. In structural optimization, the energy convergence criteria were set to 10 –7 eV, and the maximal Hellman–Feynman force reached 10 –3 eV/Å.…”

Section: Calculation Detailsmentioning

confidence: 99%

Monolayer SnX (X = O, S, Se): Two-Dimensional Materials with Low Lattice Thermal Conductivities and High Thermoelectric Figures of Merit

Fang

Wei

Xiao

et al. 2022

ACS Appl. Energy Mater.

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Thermoelectric materials have attracted great attention due to their important applications in power generation, energy saving, and electric refrigeration. In this article, we designed three two-dimensional materials SnX (X = O, S, Se), which exhibit high stability. All three monolayers are direct band gap semiconductors with a "multivalley" characteristic in band structures, showing bandgaps of 2.87, 1.83, and 1.27 eV for SnO, SnS, and SnSe, respectively. In addition, the SnX monolayers with the optimum power factor values can be up to 0.91−0.97 W m −1 K −2 at room temperature. The small group velocities and strong anharmonic phonon behavior led to an intrinsic lattice thermal conductivity as low as ∼0.92−2.27 W m −1 K −1 . As results, SnX exhibit excellent thermoelectric properties, with the figure of merit (ZT) up to ∼0.07−0.52, ∼0.13−0.89, and ∼0.25−1.41 for SnO, SnS, and SnSe at temperatures of 300−700 K, respectively.

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Section: Calculation Detailsmentioning

confidence: 99%

Monolayer SnX (X = O, S, Se): Two-Dimensional Materials with Low Lattice Thermal Conductivities and High Thermoelectric Figures of Merit

Fang

Wei

Xiao

et al. 2022

ACS Appl. Energy Mater.

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“…We carried out the calculations in the Vienna Ab initio Simulation Package (VASP) [ 24 ], in which the Generalized Gradient Approximation (GGA) [ 25 , 26 ] and Perdew–Burke–Ernzerhof (PBE) functional was adopted to exchange-correlation approximation. To shorten the computation time, we used the HipHive [ 27 ] code to extract the second and third order force-constants (IFCs).…”

Section: Calculation Detailsmentioning

confidence: 99%

Excellent Thermoelectric Performance of 2D CuMN2 (M = Sb, Bi; N = S, Se) at Room Temperature

et al. 2022

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2D copper-based semiconductors generally possess low lattice thermal conductivity due to their strong anharmonic scattering and quantum confinement effect, making them promising candidate materials in the field of high-performance thermoelectric devices. In this work, we proposed four 2D copper-based materials, namely CuSbS2, CuSbSe2, CuBiS2, and CuBiSe2. Based on the framework of density functional theory and Boltzmann transport equation, we revealed that the monolayers possess high stability and narrow band gaps of 0.57~1.10 eV. Moreover, the high carrier mobilities (102~103 cm2·V−1·s−1) of these monolayers lead to high conductivities (106~107 Ω−1·m−1) and high-power factors (18.04~47.34 mW/mK2). Besides, as the strong phonon-phonon anharmonic scattering, the monolayers also show ultra-low lattice thermal conductivities of 0.23~3.30 W/mK at 300 K. As results show, all the monolayers for both p-type and n-type simultaneously show high thermoelectric figure of merit (ZT) of about 0.91~1.53 at room temperature.

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“…A square well potential is established along the structure due to the special alignment of the band gaps of the constituting materials. But, these wurtzite materials possess spontaneous and piezoelectric polarization properties and the difference between the total polarization of each material at the interfaces of the structure creates a built-in electric field along it (Zúñiga-Pérez, 2017;Zhang, et al, 2022). Therefore, the square potential energy profile of the quantum well is distorted and bent.…”

Section: Polarization Properties Of Polar and Semipolar Quantum Wellsmentioning

confidence: 99%

“…ZnO is a wideband gap material with a band gap of 3.3 eV. Low dimensional structures of ZnO, together with its several alloys, such as ZnCdO, ZnMgO, and ZnBeO, have been studied (Ryu et al, 2006;Sadofev et al, 2007;Lange et al, 2011;Park et al, 2014;Pearton and Ren, 2014;Shtepliuk et al, 2015;Zhao et al, 2015;Orphal et al, 2017;Zúñiga-Pérez, 2017;Özgür et al, 2018;Liu et al, 2019;Sirkeli and Hartnagel, 2019;Yildirim, 2019;Pietrzyk et al, 2020;Park, 2020;Hong and Park, 2021;Meng et al, 2021;Yıldırım, 2021;Zhang, et al, 2022). It has been shown that ZnCdO/ZnO quantum wells are capable of emitting in the visible spectral range (Sadofev et al, 2007;Lange et al, 2011;Zúñiga-Pérez, 2017;Pietrzyk et al, 2020).…”

Section: Introductionmentioning

confidence: 99%

“…However, the binary materials BeO, CdO, and MgO have restricted solubility in ZnO, either because of having a different stable phase, like the rocksalt phase in the case of CdO and MgO, or having a much different covalent radius, like in the case of BeO (Toporkov et al, 2016;Zúñiga-Pérez, 2017;Zhang, et al, 2022). These parameters lead to a phase segregation in the ternary compounds of CdO, BeO and MgO with ZnO (Toporkov et al, 2016;Zúñiga-Pérez, 2017;Zhang, et al, 2022). To overcome such issues, a quaternary alloy BeMgZnO has been suggested (Toporkov et al, 2014;Toporkov et al, 2016).…”

Section: Introductionmentioning

confidence: 99%

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Intersubband Transitions in Nonpolar ZnO/BeMgZnO Quantum Wells: Effects of Physical Dimension, Concentration and Donor Level

Yıldırım

Cakir

2022

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Polarizaton properties of ZnO well layers on BeMgZnO barrier layers grown in polar and semipolar orientations have been investigated. Cases of relaxed and strained barrier layers are considered. It is found that the polarizaton difference at the interfaces leads to a built-in electric field inside the well layer as much as 8 MV cm^(-1) in magnitude. Nonpolar ZnO/BeMgZnO quantum wells have been studied in terms of intersubband transitions. The calculations have covered Be and Mg concentrations up 0.18 and 0.5, respectively. It has been found that intersubband transition (ISBT) energies ranging from 50 to 700 meV are possible. The effect of barrier thickness on the ISBT energies has been studied. The results indicate insignificant changes in ISBT energies compared to the energies.

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Multi-component ZnO alloys: Bandgap engineering, hetero-structures, and optoelectronic devices

Cited by 66 publications

References 256 publications

Monolayer SnX (X = O, S, Se): Two-Dimensional Materials with Low Lattice Thermal Conductivities and High Thermoelectric Figures of Merit

Monolayer SnX (X = O, S, Se): Two-Dimensional Materials with Low Lattice Thermal Conductivities and High Thermoelectric Figures of Merit

Excellent Thermoelectric Performance of 2D CuMN2 (M = Sb, Bi; N = S, Se) at Room Temperature

Intersubband Transitions in Nonpolar ZnO/BeMgZnO Quantum Wells: Effects of Physical Dimension, Concentration and Donor Level

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