Electronic structure of ZnS, ZnSe, ZnTe, and their pseudobinary alloys

Bernard, J. E.; Zunger, Alex

doi:10.1103/physrevb.36.3199

Cited by 423 publications

(219 citation statements)

References 128 publications

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“…15 In this regard the present treatment using the very large supercells is expected to inherently capture most random lattice pair-correlations up to about the 6 th nearest neighbor. As we shall show below, our Ge 1-y Sn y simulations yields nearly Gaussian bond species distributions which follow the expected limiting statistical behavior based on concentration products, namely y 2 , 2y(1-y) and (1-y) 2 for Sn-Sn, Sn-Ge and Ge-Ge bonds, respectively. For a 1000-atom diamond lattice unit cell, the number of bonds is 2000 (e.g., four bonds per tetrahedral site, times ½ for double counting).…”

Section: Theorymentioning

confidence: 99%

“…The magnitude of these bowing parameters has been successfully correlated with the mismatch in size and electronic properties between the constituent atoms. 2 For example, a comparative study of the optical properties of Si 1-x Ge x and Ge 1-y Sn y alloys 3 reveals much larger bowing parameters in the latter, which has been attributed to the larger difference in atomic sizes as well as electronegativities. In the case of the cubic lattice parameter, a small negative deviation from linearity was observed in Si 1-x Ge x alloys, 4 whereas a small positive departure was reported for Ge 1-y Sn y alloys.…”

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confidence: 99%

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Nonlinear structure-composition relationships in the Ge1−ySny/Si(100) (y<<

et al. 2011

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The compositional dependence of the cubic lattice parameter in Ge 1-y Sn y alloys has been revisited. Large 1000-atom supercell ab initio simulations confirm earlier theoretical predictions that indicate a positive quadratic deviation from Vegards' law, albeit with a somewhat smaller bowing coefficient, θ = 0.047 Å, than found from 64-atom cell simulations (θ = 0.063 Å). On the other hand, measurements from an extensive set of alloy samples with compositions y < 0.15 reveal a negative deviation from Vegard's law. The discrepancy with earlier experimental data, which supported the theoretical results, is traced back to an unexpected compositional dependence of the residual strain after growth on Si substrates. The experimental bowing parameter for the relaxed lattice constant of the alloys is found to be θ = -0.066 Å. Possible reasons for the disagreement between theory and experiment are discussed in detail.

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Section: Theorymentioning

confidence: 99%

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confidence: 99%

Nonlinear structure-composition relationships in the Ge1−ySny/Si(100) (y<<

et al. 2011

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“…This model contrasts with more classical approaches 14 where the bowing parameter is decomposed in two terms, b = b I + b II , which represent the nonlinear effects already existing in a fictitious ordered alloy ͑b I ͒, and the contribution of disorder itself ͑b II ͒. b I may be in turn considered as the sum of three different contributions, b I = b VD + b CE + b S .…”

Section: Introductionmentioning

confidence: 99%

“…Due to its applied interest, the band gap dependence on composition has been widely studied. [10][11][12][13][14][15][16][17][18] Understanding the band gap ͑E g ͒ dependence on composition ͑x͒ is also of fundamental interest. The band gap of the AB x C 1−x semiconductor alloys strongly deviates from the average gap of the constituents.…”

Section: Introductionmentioning

confidence: 99%

X-ray-absorption fine-structure study of ZnSexTe1−x alloys

Pellicer‐Porres¹,

Polian²,

Segura

et al. 2004

Journal of Applied Physics

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X-ray-absorption fine-structure experiments at different temperatures in ZnSe x Te 1−x (x = 0, 0.1, 0.2, 0.55, 0.81, 0.93, 0.99, and 1.0) have been performed in order to obtain information about the structural relaxation and disorder effects occurring in the alloys. First and second neighbor distance distributions have been characterized at the Se and Zn K edges, using multiple-edge and multiple-scattering data analysis. The first neighbor distance distribution was found to be bimodal. The static disorder associated with the Zn-Te distance variance did not depend appreciably on composition. On the other hand, the static disorder associated with the Zn-Se distance increased as the Se content diminished. Using the bonding angle information provided by our experiments the point of view of the anion has been related to that of the cation. The resulting structural model indicates that Zn tetrahedra surrounding the anions remain essentially undistorted, but forced to tilt from their ideal zincblende orientation to accommodate the minority element. The main origin of structural disorder is suggested.

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“…Our observation allows prediction of which metallic element combination could originate such a behavior, although it is not yet clear if the threshold value of χ cat , marking the onset of such a behavior, is equal or slightly different for regular (≥ 0.7) and non-regular (≥ 0.5) mixed oxides. In the case of mixed semiconducting alloys, Zunger and coworkers [25][26][27] discussed the role of the composition in determining the values of physical parameters of a generic semiconductor alloy M (1-x) N x X and observed that: "in absence of composition induced structural phase transitions in alloys or electronic direct-to-indirect bandgap crossover the physical properties P(x) were traditionally assumed to be simple continuous functions of the composition". In the case of the optical bandgap value, such a function assumes the form of the traditional bowing equation, represented by a linear term plus a small quadratic correction term, which can be written as:…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Critical Review—Photocurrent Spectroscopy in Corrosion and Passivity Studies: A Critical Assessment of the Use of Band Gap Value to Estimate the Oxide Film Composition

Quarto

Zaffora

Franco

et al. 2017

J. Electrochem. Soc.

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A critical assessment of the Photocurrent Spectroscopy (PCS) Technique for the semi-quantitative characterization of passive film and corrosion layers composition is carried out. We take into account more than three decades of PCS usage as "in-situ" analytical technique and related results as well as the criticism of the underlying semi-empirical correlation relating the measured optical bandgap (E g ) to the passive film composition. The discrepancies between the experimental data, gathered by PCS measurements, and E g estimates originating from recently developed Density Functional Theory based modeling of solid state properties are stressed with particular emphasis on the case of anodic passive film grown on technologically important alloys (Fe-Cr and stainless steels). The extension of this correlation to mixed oxides and its use for relating the oxide composition to the bandgap values is critically reviewed by comparing the predicted E g of mixed oxides with the experimental values. Suggestions on how to account for different bandgap values of oxide polymorphs and how to correlate the E g values to the composition of mixed s,p-d-metal oxides are presented and discussed on the basis of experimental results reported in the literature. On the basis of this assessment, the ability of PCS in providing quantitative information on the composition of passive film and corrosion layer is generally confirmed. Fujimoto (fujimoto@mat.eng.osaka-u.ac.jp) and HeeJin Jang (heejin@chosun.ac.kr). . This paper is a Critical Review in Electrochemical and Solid State Science and Technology (CRES 3 T). This article was reviewed by ShinjiPhotocurrent Spectroscopy (PCS) is currently employed for the characterization of solid-state properties of semiconducting and insulating materials, since the knowledge of their bandgap is a prerequisite to any possible application in different fields such as solar energy conversion (photoelectrochemical and photovoltaic solar cells, photocatalysis) and microelectronics (high-k, high band-gap materials). 1,2In the last 20-30 years an increasing number of electrochemists working in the field of corrosion have been attracted by this technique owing to its versatility and ability to scrutinize "in-situ" corrosion layers and passive films having semiconducting or insulating behavior. In previous as well as in very recent works 3-7 we have shown that PCS is able to provide detailed information on characteristic energy levels of passive film/electrolyte junctions (flatband potential: U FB ; internal photoemission threshold: E th ; bandgap value: E g ). Such information is necessary for a deeper understanding of the possible mechanisms of charge transfer (electrons and ions) at the metal/corrosion layer/electrolyte interface. Further advantages stem from the fact that the PCS technique does not require particular surface finishing control, it can be used both on large areas as well as in microscopic regions of the electrode, and can reach high sensitivity by using a lock-in amplifier coupled to a mec...

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Electronic structure of ZnS, ZnSe, ZnTe, and their pseudobinary alloys

Cited by 423 publications

References 128 publications

Nonlinear structure-composition relationships in the Ge1−ySny/Si(100) (y<<

Nonlinear structure-composition relationships in the Ge1−ySny/Si(100) (y<<

X-ray-absorption fine-structure study of ZnSexTe1−x alloys

Critical Review—Photocurrent Spectroscopy in Corrosion and Passivity Studies: A Critical Assessment of the Use of Band Gap Value to Estimate the Oxide Film Composition

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