Density Functional Calculations of Elastic and Thermal Properties of Zinc-Blende Mercury–Cadmium-Chalcogenide Ternary Alloys

Debbarma, Manish; Das, Subhendu; Debnath, Bimal; Ghosh, Debankita; Chanda, Sayantika; Bhattacharjee, Rahul; Chattopadhyaya, Surya

doi:10.1007/s12540-020-00778-7

Cited by 6 publications

(3 citation statements)

References 71 publications

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“…In summary, we believe that the effect of the DFT-D3 correction is very small and can be ignored. Similar cases of not considering vdW interactions have appeared in the literature published before [1][2][3] .…”

supporting

confidence: 68%

A Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by First-Principles Approach

Lian

Liu

et al. 2022

SSRN Journal

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supporting

confidence: 68%

A Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by First-Principles Approach

Lian

Liu

et al. 2022

SSRN Journal

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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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“…Recently, M. Debbarma et al, [13] investigated the elastic and thermal properties of zinc Blende Hg 1−x Cd x Te ternary alloys using the FP-LAPW method. F. Kadari et al, [14] used WIEN2K code to study the structural properties of Hg 1−x Cd x Te and Hg 1−x Zn x Te alloys and the electronic properties of Hg 1−x Cd x Te and Hg 1−x Zn x Te alloys for X = 0.5 within the PBE-GGA and WC-GGA approximations in the zinc blende structure.…”

Section: Introductionmentioning

confidence: 99%

DFT and TB-mBJLDA studies of structural, electronic and optical properties of Hg1-xCdxTe and Hg1-xZnxTe

Aouail¹,

Belkaid²,

Oukebdane³

et al. 2021

Rev. Mex. Fís.

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In this paper, the fundamental semiconductor properties of Hg1-xCdxTe and Hg1-xZnxTe are investigated by ab initio calculations based on the FP-LAPW method. Structural properties have been calculated using LDA and GGA approximations. The electronic properties are studied using the LDA and GGA approximations, and the potential TB-mBJLDA coupled with the lattice parameters aLDA and aGGA. The optical properties are determined from the optimal gap energies based on the TB-mBJLDA potential. Lattice parameters aLDA obtained by the LDA calculations predict values that are in good agreement with the experimental results and are better than those results obtained by the GGA calculations. The use of TB-mBJLDA potential coupled with the lattice parameter aGGA gives gap energy values in good agreement with the experimental results for all alloys except Hg1-xZnxTe (x=0.5, 0.75) where the (TB-mBJ LDA+aLDA) is more suitable. Optical constants are calculated from the dielectric function in the energy range (0-30 eV). The spectrum of real and imaginary parts of the dielectric function, the energy loss function, the refractive index, the extinction coefficient, the absorption coefficient, and the reflectivity show that optical properties of Hg1-xCdxTe are comparable to those of Hg1-xZnxTe. Our results are found to be in reasonable agreement with existing data reported in the literature.

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Density Functional Calculations of Elastic and Thermal Properties of Zinc-Blende Mercury–Cadmium-Chalcogenide Ternary Alloys

Cited by 6 publications

References 71 publications

A Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by First-Principles Approach

A Systematic Study on Electronic, Mechanical, and Thermal Transport Properties of Germanium Antimony Selenide Telluride Alloy by First-Principles Approach

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

DFT and TB-mBJLDA studies of structural, electronic and optical properties of Hg1-xCdxTe and Hg1-xZnxTe

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