Thermoelectric properties of different polymorphs of gallium phosphide; A first-principles study

Haq, Bakhtiar Ul; AlFaify, S.; Abdiche, A.; Al‐Qaisi, Samah; Alsardia, M.M.; Khadka, I.B.; Kim, Se‐Hun

doi:10.1016/j.ceramint.2021.09.143

Cited by 20 publications

(6 citation statements)

References 50 publications

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“…Over the past few decades, semiconductor materials have attracted substantial attention due to their remarkable physical properties, making them adaptable to many modern technological applications. − Of this large family, group III nitrides, particularly AlN, are characterized by a high melting point, high thermal conductivity, good dielectric strength, high degree of hardness, and direct wide band gap. These characteristics make AlN a suitable material for microelectronic substrate applications, short-wavelength light-emitting diodes, laser diodes, and optical detectors, as well as for high-temperature, high-power, and high-frequency devices. − Consequently, extensive research has been conducted to characterize, as precisely as possible, the essential optical and electronic properties of AlN, which are of primary importance, as well as its mechanical and structural response. − In contrast to the zincblende (ZB), wurtzite (WZ), and rock salt (RS) phases, no comprehensive experimental or theoretical investigation has been conducted on the polytypism of AlN.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

Alsardia

Khadka

Haq

et al. 2022

Crystal Growth & Design

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We present the results of a first-principles study on the structural stability and electronic and optical properties of new aluminum nitride (AlN) polytypes. The study includes the experimentally or theoretically known phases of AlN wurtzite (WZ), zincblende (ZB), and rock salt (RS) structures, which complement the pressure-dependent phase diagram of this industrially important compound. In addition to the structures of AlN considered in previous studies, we evaluated the dynamic stability of various novel phases: viz., SiC(4H), ZnS(15R), BeO, 5-5, TiAs, NiAs, MoC, Li 2 O 2 , and NiS. These were predicted recently in a high-pressure data-mining study of more than 140000 variations of the AlN structure, which claimed that they were either stable or nearly stable, on the basis of first-principles calculations. On the basis of the new AlN polytypes, the physical properties of all considered phases were compared, and the common trends and differences were determined. According to the phonon band structure calculations, nine phases of these new polytypes are free from imaginary frequencies. This indicates an adequate dynamic stability and the experimental accessibility of the polytypes. Additionally, the calculated cohesive energies of the dynamically stable phases are comparable to those of WZ-AlN and those specified in the available literature. Furthermore, the observed electronic structures and optical properties indicate that the polytypism of AlN can be a practical tool for refining its physical and chemical properties. The new phases show significant potential for use in future electronic and optoelectronic applications of AlN.

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Section: Introductionmentioning

confidence: 99%

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

Alsardia

Khadka

Haq

et al. 2022

Crystal Growth & Design

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“…The Cartesian indices of the tensor quantities being

α

and

β

. The unit cell's volume, electronic charge, and carriers' Fermi–Dirac distribution function are denoted by

normalΩ

e

, and

f_{0}

, respectively 41,42 . The energy projected transport distribution function, abbreviated

σ_{αβ} ((), ε)

is as follows:

σ_{αβ} ((), ε) goodbreak= \frac{e^{2}}{N} \int_{i, k} τ ν_{α} ((), i, k) ν_{β} ((), i, k) δ ((), ε goodbreak- ε_{i, k}),

…”

Section: Methods Of Calculationsmentioning

confidence: 99%

“…The unit cell's volume, electronic charge, and carriers' Fermi-Dirac distribution function are denoted by Ω, e, and f 0 , respectively. 41,42 The energy projected transport distribution function, abbreviated σ αβ ε ð Þ is as follows:…”

Section: Methods Of Calculationsmentioning

confidence: 99%

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Al‐Qaisi

Mebed

Mushtaq³

et al. 2023

J Comput Chem

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In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy‐ordered double perovskites Rb2XCl6 (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb2TiCl6 are indirect band gap (Eg) semiconductors with Eg values of 2.95 eV, and 2.84 eV respectively. The calculated properties (phonons, elastic constant, Poisson's ratio, and Pugh's ratio) revealed that both materials are dynamically and chemically stable and can exhibit brittle (Rb2SeCl6) and ductile (Rb2TiCl6) nature. From the analysis of optical parameters, it was noticed that the refractive index of the materials has a value of 1.5–2.0 where light absorption was found from the visible to the ultraviolet region. The thermoelectric properties determined by using the BoltzTrap code demonstrated that at room temperature, the Figure of merit (ZT) was found to be 0.74 and 0.76 for Rb2SeCl6 and Rb2TiCl6, respectively. Despite a moderate value of ZT in such materials, further studies might explore effective methods for tuning the electronic band gap and improving the thermoelectric response of the material for practical energy production applications.

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“…The growing need for energy and energy wastage as heat inspired researchers to evaluate novel substances and develop heat energy into electrical energy recycling techniques. 66,67 Nevertheless, the aspirations are restricted by limitations, including cost efficiencies, availability in nature, accessibility, customizable attributes, and, most importantly, high thermal to electrical energy conversion factor. In this study, the BoltzTrap code was used to figure out the thermoelectric properties of the compounds based on their TB-mBJ band structures.…”

Section: Thermoelectric Attributesmentioning

confidence: 99%

Study of mechanical, optical, and thermoelectric characteristics ofBa₂XMoO₆(X = Zn, Cd) double perovskite for energy harvesting

Al‐Qaisi,

Rached,

Alrebdi

et al. 2023

J Comput Chem

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The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba2XMoO6 (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability. The nature of Ba2ZnMoO6 is brittle and Ba2CdMoO6 is ductile with large values of Debye temperature covalent bonding. The electronic band structures exhibit band gaps of 2.81 and 2.98 eV, which increase their importance for optoelectronic applications. The absorption of light energy, optical loss, refractive index, polarization of light energy are addressed in the energy range zero to 14 eV. Furthermore, thermoelectric characteristics are computed against chemical potentials at 300, 600, and 900 K. The chemical potential decides the p‐type nature, with holes as majority carriers. The increasing temperature increases the power factor and figure of merit. Therefore, the optoelectronic and thermoelectric characteristics reveals the importance of studied DPs for energy applications.

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Thermoelectric properties of different polymorphs of gallium phosphide; A first-principles study

Cited by 20 publications

References 50 publications

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Study of mechanical, optical, and thermoelectric characteristics ofBa₂XMoO₆(X = Zn, Cd) double perovskite for energy harvesting

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Thermoelectric properties of different polymorphs of gallium phosphide; A first-principles study

Cited by 20 publications

References 50 publications

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

First-Principles Investigations of the Physical Properties of Experimentally Feasible Novel Aluminum Nitride Polytypes

A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

Study of mechanical, optical, and thermoelectric characteristics ofBa2XMoO6(X = Zn, Cd) double perovskite for energy harvesting

Contact Info

Product

Resources

About

A theoretical investigation of the lead‐free double perovskites halides Rb₂XCl₆ (X = Se, Ti) for optoelectronic and thermoelectric applications

Study of mechanical, optical, and thermoelectric characteristics ofBa₂XMoO₆(X = Zn, Cd) double perovskite for energy harvesting