The study of structural, elastic, electronic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) using density functional theory

• Autorzy: Mian S. A. , Muzammil M. , Rahman G. , Ahmed E.

Identyfikatory

DOI

10.1515/msp-2017-0017

• Języki publikacji: EN

Abstrakty

EN

The structural, electronic, elastic and optical properties of CsY_x I_{(1 − x)}(Y = F, Cl, Br) are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA). The ground state properties such as lattice constant (a_o) and bulk modulus (K) have been calculated. The mechanical properties including Poisson’s ratio (σ), Young’s modulus (E), anisotropy factor (A) and shear modulus (G) were also calculated. The results of these calculations are comparable with the reported experimental and theoretical values. The ductility of CsY_x I_{(1 − x)} was analyzed using Pugh’s rule (B/G ratio) and Cauchy’s pressure (C₁₂−C₄₄). Our results revealed that CsF is the most ductile among the CsY_x I_{(1 − x)} (Y = F, Cl, Br) compounds. The incremental addition of lighter halogens (Y_x) slightly weakens the strength of ionic bond in CsY_x I_{(1 − x)}. Moreover, the optical transitions were found to be direct for binary and ternary CsY_x I_{(1 − x)}. We hope that this study will be helpful in designing binary and ternary Cs halides for optoelectronic applications.

Słowa kluczowe

EN

alkali halides; structural and electronic properties; DFT; band structure; optical properties

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2017
• Tom: Vol. 35, No. 1
• Strony: 197--210
• Opis fizyczny: Bibliogr. 48 poz., rys., tab.

Twórcy

autor

Mian S. A.

• Department of Physics, University of Peshawar, 25120, Peshawar, Pakistan

autor

Muzammil M.

• Computational Nanomaterials Science Lab, Department of Physics Islamia College University Peshawar, Pakistan

autor

Rahman G.

• Institute of Chemical Sciences, University of Peshawar, 25120, Peshawar, Pakistan

autor

Ahmed E.

• Department of Physics, Abdul Wali Khan University, Mardan, Pakistan

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę (zadania 2017).