Electronic structure and optical properties of Sb2S3 crystal

Nasr, Tarek Ben; Maghraoui-Meherzi, H.; Abdallah, H. Ben; Bennaceur, R.

doi:10.1016/j.physb.2010.10.070

Cited by 92 publications

(55 citation statements)

References 26 publications

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“…4), whereas the other function z 1  is equal to zero at about 3.57 eV , 9.46 eV , 13.10 eV and 20.36 eV (at 13 the W, X, Y, Z points in Fig. 4)  are in agreement with maximum peak values of theoretical for Sb2S3 [16]. In the range between 2 eV and 5 eV , z 1  decrease with increasing photon-energy, which is characteristics of an anomalous dispersion.…”

Section: Optical Propertiessupporting

confidence: 83%

“…the other theoretical result given in Ref. [16]. This small difference may stem from the different density-functional-based electronic structure methods.…”

Section: Methods Of Calculationmentioning

confidence: 67%

“…In the past, some detailed works [15][16][17] have been carried out on the structural and electronic properties of these compounds. The valance electron density, the electron band structure, and the corresponding electronic density-of-states (DOS) of A2B3 (A=Bi, Sb and B=S, Se) compounds using the density functional theory were studied by Caracas et al [15].…”

Section: Introductionmentioning

confidence: 99%

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First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds

Koç

Mamedov

Deligöz

et al. 2012

Solid State Sciences

136

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We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds. The calculations have been carried out within the local density approximation using norm conserving pseudopotentials. The lattice parameters, bulk modulus, and its pressure derivatives of the these compounds have been obtained. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities and Debye temperature have also been estimated in the present work. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valance electrons and the effective optical dielectric constant are calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.we submit our manuscript " First principles prediction of the elastic, electronic, and optical properties of Sb 2 S 3 and Sb 2 Se 3 compounds". This manuscript is original and has not been published elsewhere and their intent is to publish in the Solid State Sciences. Cover LetterDear Editor, Thank you for your useful comments and suggestions on the language and structure of our manuscript. We have modified the manuscript accordingly, and detailed corrections are listed below point by point: 1) Please improve the clarity of letters used in figures 1 and 4. the clarity of letters used in figures 1 and 4 have been improved.2. Graphical abstract should be provided with figure only; the use of text will be allowed only when there is no alternative.  Graphical abstract have been provided with figure only.3.The tel/fax numbers (with country and area code)of the corresponding author should be provided on the first page of the manuscript.  On the first page of the manuscript have been provided the tel/fax numbers of the corresponding author.4. Page should be numbered consecutively.  Page have been numbered. Responses to Technical Check Results *Graphical Abstract

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Section: Optical Propertiessupporting

confidence: 83%

“…the other theoretical result given in Ref. [16]. This small difference may stem from the different density-functional-based electronic structure methods.…”

Section: Methods Of Calculationmentioning

confidence: 67%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds

Koç

Mamedov

Deligöz

et al. 2012

Solid State Sciences

136

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“…This ratio is equal to 0.98 in our case, if one considers the value reported in Ref. [28] of the ratio equal to 1.05 in case of Sb 2 S 3 , we can note that Sb 2 Se 3 is less anisotropic than Sb 2 S 3 . Calculated results of refractive index, extinction coefficient, optical conductivity, reflectivity, absorption coefficient and electron energy-loss are displayed in Fig.…”

Section: Resultssupporting

confidence: 66%

Synthesis, structure and optical properties of Sb2Se3

Maghraoui-Meherzi

Nasr

Dachraoui

2013

Materials Science in Semiconductor Processing

Self Cite

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“…Sb 2 S 3 iconicityi sc alculated to be f i ffi0.089 and it is primarily due to the Sb2 andS 3a toms. [40] From the cation-anion relations in PbCuSbS 3 ,t he oxidation states of each atom,a nd the type of bonding discussed above, one finds that the Cu sa nd de lectrons, the Pb pe lectrons, and most of the Sb pe lectrons (some shared due to the weak covalency,a sd iscussed above) are transferred to the ps hell of the Sa tom. As ar esult, Pb and Sb become closed shelled and are characterized with the formation of lone-pair s 2 electrons.…”

Section: Electron Localization and Chemical Bondingmentioning

confidence: 97%

Bournonite PbCuSbS₃: Stereochemically Active Lone‐Pair Electrons that Induce Low Thermal Conductivity

et al. 2015

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An understanding of the structural features and bonding of a particular material, and the properties these features impart on its physical characteristics, is essential in the search for new systems that are of technological interest. For several relevant applications, the design or discovery of low thermal conductivity materials is of great importance. We report on the synthesis, crystal structure, thermal conductivity, and electronic-structure calculations of one such material, PbCuSbS3 . Our analysis is presented in terms of a comparative study with Sb2 S3 , from which PbCuSbS3 can be derived through cation substitution. The measured low thermal conductivity of PbCuSbS3 is explained by the distortive environment of the Pb and Sb atoms from the stereochemically active lone-pair s(2) electrons and their pronounced repulsive interaction. Our investigation suggests a general approach for the design of materials for phase-change-memory, thermal-barrier, thermal-rectification and thermoelectric applications, as well as other functions for which low thermal conductivity is purposefully sought.

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Electronic structure and optical properties of Sb2S3 crystal

Cited by 92 publications

References 26 publications

First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds

First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds

Synthesis, structure and optical properties of Sb2Se3

Bournonite PbCuSbS₃: Stereochemically Active Lone‐Pair Electrons that Induce Low Thermal Conductivity

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Electronic structure and optical properties of Sb2S3 crystal

Cited by 92 publications

References 26 publications

First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds

First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds

Synthesis, structure and optical properties of Sb2Se3

Bournonite PbCuSbS3: Stereochemically Active Lone‐Pair Electrons that Induce Low Thermal Conductivity

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Bournonite PbCuSbS₃: Stereochemically Active Lone‐Pair Electrons that Induce Low Thermal Conductivity