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

Abstract

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

Optical, electronic, and elastic properties of some A5B6C7ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

“…Figure 2 shows the real and imaginary of e v ð Þ together with the energy loss function. The results obtained showa manner similar to our recent works [63,64]. The e 1 behaves mainly as a classical oscillator.…”

Mechanical, electronic, and optical properties of the A4B6 layered ferroelectrics: ab initio calculation

“…The ij C determine the response of the crystal to external forces characterized by the bulk modulus, Young's modulus, shear modulus, and Poisson's ratio, and, therefore, play an important part in determining the stability and stiffness of the materials [16][17][18]. The present elastic constants are computed by using the "volumeconserving" technique [19].…”

“…The Hill average [24] was used to calculate the polycrystalline modulus in a manner similar to our recent works [17,18].Using the relations given above, the calculated bulk modulus, shear modulus, Young's modulus, and Poisson's ratio for SnS and GeS are given in Table 3. The bulk modulus is a measure of resistance to volume change by an applied pressure, whereas the shear modulus is a measure of resistance to reversible deformations upon shear stress [27].…”

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

“…Using the common relations [54,55], the Hill average [56] was used to calculate the polycrystalline modulus in a manner similar to our recent works [57,58]. Table 4 shows the calculated bulk modulus, shear modulus, Young's modulus, and Poisson's ratio.…”