Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds

Ouendadji, S.; Ghémid, S.; Meradji, H.; Hassan, F. El Haj

doi:10.1016/j.commatsci.2010.11.035

Cited by 79 publications

(28 citation statements)

References 39 publications

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“…Moreover, LDA and GGA can sometimes produce qualitatively wrong optical and electronic properties. Some recent publications have shown that standard LDA/GGA calculations produce structural and electronic properties that are inconsistent with experimental data [11][12][13][14][15]. To correctly predict the structural and electronic properties, an improved or modified exchange-correlation functional that describes the strong localization of Cd-4d electrons are needed.…”

Section: Introductionmentioning

confidence: 98%

LDA+U/GGA+U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter

Chen

Zhu

et al. 2015

Computational Materials Science

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a b s t r a c tWe present a detailed assessment of the structural and electronic properties of CdTe calculated by density functional theory (DFT) with on-site Coulomb self-interaction potentials (LDA+U/GGA+U) on the Cd 4d band. We systematically calculate the lattice constants, bulk moduli, elastic constants, band structure, and density of states as a function of the U value, and compare the results with those calculated by using standard LDA/GGA and the hybrid functional (HSE06). Our study gives a more accurate account of the strong localization effect of Cd 4d electrons onto the overall electronic structure, in particular to the nature of localized Cd 4d derived bands and delocalized Te 5s derived bands and the coupling between them. We find that the s-d coupling is significant, which is underestimated within conventional DFT calculations (showing a single s-like peak, in disagreement with the experiments). LDA+U removes this discrepancy by shifting down the Cd-4d band closer to the Te-5s band, enhancing the s-d coupling, and leading to the appearance of two s-like peaks, which perfectly explains the so-called low intensity ''shoulder'' on the high-energy side of the Cd-4d peak in experimental spectra. Moreover, our results indicate LDA+U reveals an much more acceptable agreement with experiment at a adequate U than HSE06 does. A well balanced choice of U within LDA+U scheme is proposed to be at 7 eV.

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Section: Introductionmentioning

confidence: 98%

LDA+U/GGA+U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter

Chen

Zhu

et al. 2015

Computational Materials Science

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“…La comparación de los valores experimentales con los teóricos, en el rango de temperaturas de las mediciones, fue satisfactorio (recuadro anaranjado en la Figura 7). Por otra parte el resultado teórico tiene una buena aproximación con otros cálculos teóricos reportados en la bibliografía [18]. …”

Section: Calor Específicounclassified

Propiedades físicas y cristalinas del Cd1-xZnxTe (0 ≤ x ≤ 1)

Martínez¹,

Aguirre

́Elía³

et al. 2018

Matéria (Rio J.)

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RESUMENEl Cd 1-x Zn x Te (0 ≤ x ≤ 1) y el ZnTe son semiconductores de la familia II-VI, que se usan en forma monocristalina porque así poseen mejores propiedades estructurales y eléctricas. El CZT y el ZnTe deben poseer alta calidad cristalina y eléctrica para ser usados, el primero en detectores de rayos X y γ, y como sustratos ordenadores de películas epitaxiales aptas para la detección de la radiación IR y el segundo para la fabricación de diodos láser y emisores de luz de alta intensidad, ambos casos en el verde.En este trabajo el CZT se sintetizó por el método de Bridgman, bajo un gradiente de temperatura de 10ºC/cm a velocidades de 1,66 mm/h y 3,22 mm/h para diferentes concentraciones de Zn. Por otro lado, el ZnTe se sintetizó por transporte físico en fase vapor bajo un gradiente de temperatura de 6ºC/cm a una velocidad de 6mm/día.Por medio de revelado químico y microscopía electrónica de transmisión convencional TEM y de alta resolución (HRTEM) se estudió la calidad cristalina de ambos materiales. Se observó que los lingotes de CZT tenían una densidad de dislocaciones promedio similar en todos los lingotes crecidos en ambas velocidades y para todas las concentraciones mientras que el ZnTe mostró una menor densidad de dislocaciones. Las micrografías de TEM mostraron en todos estos materiales un orden estructural importante. Estas características indicaron que la calidad cristalina del CZT y del ZnTe era adecuada para fabricar dispositivos optoelectrónicos.También se midió la Conductividad Eléctrica, Difusividad Térmica, Calor Específico y Coeficiente Seebeck en función de la temperatura en estos materiales. Se analizó la influencia de las propiedades estructurales en sus propiedades físicas con el objeto de determinar la relación con los defectos cristalinos observados.Palabras clave: semiconductores monocristalinos II-VI, revelado químico, propiedades físicas, HRTEM, LRTEM. ABSTRACTCd 1-x Zn x Te (0 ≤ x ≤ 1) and ZnTe are II-VI semiconductors, which are used in single crystalline structure to improve their crystalline and electrical properties. The CZT and ZnTe must possess high crystalline and electrical quality to be used, the first in x or γ-ray detectors, and as substrates for suitable epitaxial films for detecting IR radiation and the second for the manufacture of laser diodes and high intensity light emitters, both cases in the green wavelengths.

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“…The focus of the present work is a CdS compound from the II-VI semiconductor family (i.e., CdS, CdSe, and CdTe) which has widespread technological applications ranging from solar cells to light emitting diodes [6]. Further, under ambient conditions, CdS can crystallize in either zinc blende (ZB) crystal structure with space group F-43m or wurtzite (w) crystal structure with P6 3 mc space group [7][8][9][10][11].…”

Section: Introductionmentioning

confidence: 99%

“…It is possible to find a number of works performed especially for the mechanical, elastic, thermodynamic, and other properties of ZB CdS compounds not only with experiments, but also with theoretical works due to its simple crystal structure [6]. In 2000, Benkabou et al [7] surveyed the structural and elastic properties of several II-VI compounds (CdS, CdSe, ZnS, and ZnSe) in ZB phase with their determined Tersoff potential parameters.…”

Section: Introductionmentioning

confidence: 99%

“…Afterwards, in 2006, Deligoz et al [8] performed norm-conserving pseudopotential density functional theory (DFT) calculations for ZB phase of CdX (X: S, Se, Te) compounds in their ground states. In 2011, Ouendadji and coworkers [6] computed the structural, electronic, and thermal characteristics of the ZB phase of CdS, CdSe, and CdTe compounds in their DFT studies by using full potential linearized augmented plane wave (FP-LAPW) through local density approximation (LDA) and the generalized gradient approximation (GGA) in their ground state. Grünwald et al [9] also established transferable pair potentials for CdS and ZnS crystals to accurately describe the ground state features of ZB and w-CdS compounds in 2012.…”

Section: Introductionmentioning

confidence: 99%

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Elastic, Mechanical and Phonon Behavior of Wurtzite Cadmium Sulfide under Pressure

Güler

2017

Crystals

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Cadmium sulfide is one of the cutting-edge materials of current optoelectronic technology. Although many theoretical works are presented the for pressure-dependent elastic and related properties of the zinc blende crystal structure of cadmium sulfide, there is still some scarcity for the elastic, mechanical, and phonon behavior of the wurtzitic phase of this important material under pressure. In contrast to former theoretical works and methods used in literature, we report for the first time the application of a recent shell model-based interatomic potential via geometry optimization computations. Elastic constants, elastic wave velocities, bulk, Young, and shear moduli, as well as the phonon behavior of wurtzite cadmium sulfide (w-CdS) were investigated from ground state to pressures up to 5 GPa. Calculated results of these elastic parameters for the ground state of w-CdS are approximately the same as in earlier experiments and better than published theoretical data. Our results for w-CdS under pressure are also reasonable with previous calculations, and similar pressure trends were found for the mentioned quantities of w-CdS.

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Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds

Cited by 79 publications

References 39 publications

LDA+U/GGA+U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter

LDA+U/GGA+U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter

Propiedades físicas y cristalinas del Cd1-xZnxTe (0 ≤ x ≤ 1)

Elastic, Mechanical and Phonon Behavior of Wurtzite Cadmium Sulfide under Pressure

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