The structural, electronic and optical properties of ZnTe/CdSe/GaSb heterotrilayer: first-principles study

Li, Jintao; Zhou, Xiaolong

doi:10.1088/1361-6463/ac1374

Cited by 2 publications

(1 citation statement)

References 59 publications

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“…CdTe-based materials have long been used as absorbers in single-junction and tandem solar cells, given their appropriate band gap, tunable conductivity, crystalline purity, and easy availability [1,2]. Solar cells often consist of CdTe with graded compositions, such as mixing of Te with Se or S [3][4][5], and interfaces with other materials such as ZnTe or ZnS [6,7]. Group V or VII dopants are also often used in pure and mixed composition Cd-based semiconductors to tailor the nature of conductivity and charge carrier concentration [8][9][10].…”

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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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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Structural electronic and thermodynamic properties of CdX(X: S, Se, and Te) cadmium chalcogenides compound

Ouahab,

Boudaoud,

Boudaoud

et al. 2024

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The structural and electronic properties of (CdS, CdSe, and CdTe) compounds in rock-salt, zinc-blend, and wurtzite crystal structures were calculated using ab initio calculation. In addition to these properties, the thermodynamic properties were added advantage to clarify their comportment as temperature variation. Under the context of density functional theory DFT, the calculations were carried out using the full potential linearized augmented plane wave FP-LAPW approach. The generalized gradient approximations GGA-PBE established by Perdew-Burke-Ernzerhof and the local density approximation LDA and modified Bucke Jhonson have both been employed for the exchange-correlation energy and related potential MBJ. The results show that the zinc-blend phases were the stable crystal structure for all compounds. The lowest direct band gap is found in the B3 phase for CdX, close to the experimental value. The values of band energies of CdS, CdSe, and CdTe were estimated to be 2,463 eV, 1,76 eV, and 1,532 eV, respectively. In general, this work fits well with other experimental and theoretical results. The quasiharmonic Debye theory is used to determine the impact of temperature and pressure on thermodynamic properties. This includes the calculation of pressure and temperature dependence, as well as the analysis of how heat capacity, thermal expansion, and the Debye temperature are affected by these variables.

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The structural, electronic and optical properties of ZnTe/CdSe/GaSb heterotrilayer: first-principles study

Cited by 2 publications

References 59 publications

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

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

Structural electronic and thermodynamic properties of CdX(X: S, Se, and Te) cadmium chalcogenides compound

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