<abstract xmlns="http://www.w3.org/1999/xhtml">The structural, electronic, elastic and optical properties of CsYx 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 (ao) 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 CsYx 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 CsYxI(1 − x)(Y = F, Cl, Br) compounds. The incremental addition of lighter halogens (Yx) slightly weakens the strength of ionic bond in CsYxI(1 − x). Moreover, the optical transitions were found to be direct for binary and ternary CsYxI(1 − x). We hope that this study will be helpful in designing binary and ternary Cs halides for optoelectronic applications.</abstract>

The structural, electronic, elastic and optical properties of CsYx 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 (ao) 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 CsYx 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 CsYxI(1 − x)(Y = F, Cl, Br) compounds. The incremental addition of lighter halogens (Yx) slightly weakens the strength of ionic bond in CsYxI(1 − x). Moreover, the optical transitions were found to be direct for binary and ternary CsYxI(1 − x). We hope that this study will be helpful in designing binary and ternary Cs halides for optoelectronic applications.

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

Materials Science-Poland

This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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

The structural, electronic, elastic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) are investigated using full potential linearized augmented plane...

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

Published Online: Apr 13, 2017

Page range: 197 - 210

Received: May 16, 2016

Accepted: Dec 19, 2016

DOI: https://doi.org/10.1515/msp-2017-0017

Keywords
alkali halides, structural and electronic properties, DFT, band structure, optical properties

© 2017 Shabeer Ahmad Mian, Muhammad Muzammil, Gul Rahman, Ejaz Ahmed

This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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

Published Online: Apr 13, 2017

Page range: 197 - 210

Received: May 16, 2016

Accepted: Dec 19, 2016

DOI: https://doi.org/10.1515/msp-2017-0017

Keywordsalkali halides, structural and electronic properties, DFT, band structure, optical properties

© 2017 Shabeer Ahmad Mian, Muhammad Muzammil, Gul Rahman, Ejaz Ahmed

This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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

Keywords
alkali halides, structural and electronic properties, DFT, band structure, optical properties