Ab initio study of structural properties of MgxCd1−xX(X = S, Se, Te) alloys

Majumdar, Agnibha Das; Kaur, Gurjeet; Rizal, Gopal; Munjal, Neha; Kamboj, Uma

doi:10.1016/j.matpr.2021.05.579

Cited by 2 publications

(2 citation statements)

References 17 publications

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“…[ 3 ] Some of the Mg‐based materials that reserved a location in researchers’ life are those comprising Mg and Se in their composition. Examples of these materials are Mg x Cd 1‐ x Se alloys [ 4 ] and MgSe thin films. [ 5,6 ] The aforementioned materials have been found to be suitable for the fabrication of multifunctional devices, such as broadband photodetectors, microwave resonators, and current amplifiers.…”

Section: Introductionmentioning

confidence: 99%

Formation and Characterization of MgSe Alloys by Pulsed Laser Welding Technique

Almotiri

Qasrawi

2023

Cryst. Res. Technol.

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Herein, MgSe alloys with different compositions are fabricated using laser welding techniques within a couple of minutes in an argon atmosphere. The optimum laser welding parameters, which reveal the correct compositional ratios, are determined by varying arc voltage, pulse width, welding frequency, and laser beam diameter. The structure of the MgSe alloy is monoclinic. Additionally, scanning electron microscopy studies have shown that MgSe alloys are least porous and have a layered structure. The electrical resistance of the welded alloys depends on the Mg content in the samples. Measurements from impedance spectroscopy have shown that the alloys can function as band filters, displaying cutoff frequency values of ≈16 GHz for AC signals propagating at a driving frequency of 1.0 GHz with an amplitude of 0.10 V. The properties of the MgSe alloys make them attractive for use in 5G/6G technology applications as band filters.

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Section: Introductionmentioning

confidence: 99%

Formation and Characterization of MgSe Alloys by Pulsed Laser Welding Technique

Almotiri

Qasrawi

2023

Cryst. Res. Technol.

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“…II-VI semiconductors and their alloys have been widely studied both computationally and experimentally, but a uniform and systematic prediction of relevant properties over a series of compositions will be beneficial in terms of unraveling precise composition-dependent behavior in order to select appropriate alloys. Using Cd or Zn as the cation, there is a systematic variation in properties from oxides (CdO, ZnO) to sulfides (CdS, ZnS) to selenides (CdSe, ZnSe) to tellurides (CdTe, ZnTe), but further tuning is available if O/S/Se/Te are mixed with one another at the anion site and Cd/Zn, or indeed other 2+ oxidation state elements, are mixed at the cation site [11][12][13][14][15][16]. In addition to the composition itself, the ordering of ions in an alloy will also affect the properties and deserves consideration [17,18].…”

Section: Introductionmentioning

confidence: 99%

A first principles investigation of ternary and quaternary II–VI zincblende semiconductor alloys

Mannodi-Kanakkithodi¹

2022

Modelling Simul. Mater. Sci. Eng.

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One of the most common ways of tuning the stability, electronic structure, and optical behavior of semiconductors is via composition engineering. By mixing multiple isovalent elements at any cation or anion site, new compositions may be generated with markedly different properties than end-point compositions, and not always lying within a predictable trend. In this work, we explore the trends in lattice constant, electronic band gap, formation and mixing energy, and optical absorption behavior in a series of II-VI zincblende semiconductors with Cd/Zn at the cation site and S/Se/Te at the anion site, using multiple levels of density functional theory approximations. We ﬁnd that while the GGA-PBE functional reproduces all trends correctly, full geometry optimization with the HSE06 functional predicts band gaps with much higher experimental accuracy. We ﬁnd that all mixed S-Se and mixed Cd-Zn compounds show linear trends in band gap, rising from Se to S and Cd to Zn, respectively, whereas all Se-Te mixed compounds exhibit band gap bowing. All mixing energy curves, calculated based on decomposition to end point compositions, show inverted bowing behavior but with small positive mixing energy values < 50 meV per formula unit, indicating robust stability of all solid solutions. Formation energies, calculated based on decomposition to elemental species, always show linear trends and remain sufﬁciently negative for all binaries, ternaries and quaternaries, whereas lattice constants show expected linear trends. We further report trends in optical absorption spectra and relationships between PBE and HSE computed properties, which reveal equations that can be used to accurately predict higher ﬁdelity data. This work lays out systematic trends in the stability and optoelectronic characteristics of Cd-Zn-S-Se-Te

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Ab initio study of structural properties of MgxCd1−xX(X = S, Se, Te) alloys

Cited by 2 publications

References 17 publications

Formation and Characterization of MgSe Alloys by Pulsed Laser Welding Technique

Formation and Characterization of MgSe Alloys by Pulsed Laser Welding Technique

A first principles investigation of ternary and quaternary II–VI zincblende semiconductor alloys

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