Electronic and optical properties of Quasi-1D barium zinc chalcogenides Ba2ZnX3(X=S,Se,Te): A DFT approach

doi:10.1016/j.solidstatesciences.2020.106456

Solid State Sciences

Volume 113, March 2021, 106456

https://doi.org/10.1016/j.solidstatesciences.2020.106456 Get rights and content

Highlights

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Ba₂ZnS₃, Ba₂ZnSe₃ and Ba₂ZnTe₃ were investigated using density functional theory with PBE and HSE06 functionals.
•
All materials exhibit quasi-one-dimensional structure with infinite chains of corner sharing ZnX₄ distorted tetrahedra.
•
Electronic structure calculations show that all materials are wide band gap semiconductors with direct band gap.
•
All materials exhibit high optical anisotropy and large birefringence.

Abstract

We investigated structural, electronic and optical properties of quasi-one-dimensional barium zinc chalcogenides ${Ba}_{2} {ZnS}_{3}$ , ${Ba}_{2} {ZnSe}_{3}$ and ${Ba}_{2} {ZnTe}_{3}$ using density functional theory as implemented in VASP. The structures crystallise in the orthorhombic space group $D_{2 h}^{16} - Pnma$ and were studied using PBE and HSE06 functionals incorporating van der Waals corrections using DFT-D3 method. It was found that the calculated structures agree well with experimental structures. Electronic structure calculations with HSE06 show that these materials are wide band gap semiconductors with a direct gap at the centre of the Brilluoin zone, the $Γ$ point. Optical properties reveal that the materials exhibit high optical anisotropy with large birefringence.

Graphical abstract

Introduction

${Ba}_{2} {ZnS}_{3}$ , ${Ba}_{2} {ZnSe}_{3}$ and ${Ba}_{2} {ZnTe}_{3}$ belong to the general class of quasi-one-dimensional barium transition metal chalcogenides with the general formula ${Ba}_{2} {MX}_{3}$ $(M = Mn, Fe, Co, Zn; X = S, Se, Te)$ [1]. These structures consist of linear chains of corner sharing $M X_{4}$ tetrahedra having Ba atoms packed in between the chains. They are isostructural with either $K_{2} {AgI}_{3}$ or $K_{2} {CuCl}_{3}$ crystallising in the orthorhombic space group $D_{2 h}^{16} - Pnma$ . The unit cells consist of two crystallographically independent Ba atoms, a transition metal and three different chalcogenide atoms. The Mn, Fe and Co sulfides in the series possess short range antiferromagnetic ordering thus exhibiting quasi-one-dimensional antiferromagnetism [2].

Barium zinc sulphide ${Ba}_{2} {ZnS}_{3}$ was first synthesised by Hoppe [3] by firing barium oxide and zinc oxide in the presence of hydrogen sulphide. Further heating of samples resulted in small, transparent needle like single crystals [4]. Later experiments [[5], [6], [7]] found that the material possessed interesting luminescent properties. ${Ba}_{2} {ZnS}_{3}$ doped with $Mn$ / $Ce$ / $Eu$ has been reported as different color phospors having applications in production of while LED's [[8], [9], [10], [11]]. It was also demonstrated that tunable emission of ${Ba}_{2} {ZnS}_{3} : Ce, Eu$ coupled with blue LEDs could be used for generating various white lights [12]. Red emitting phosphor ${Ba}_{2} {ZnS}_{3} : {Eu}^{2 +}$ when codoped with halide ions exhibited remarkable green-to-red conversion providing potential application for solar energy utilization [13]. Nanoparticles of ${Ba}_{2} {ZnS}_{3} : Mn$ were also prepared by ball-milling method [14].

Yellow and dark red crystals of ${Ba}_{2} {ZnSe}_{3}$ and ${Ba}_{2} {ZnTe}_{3}$ respectively were recently synthesised by Prakash et al. by solid state reactions [15]. It was further demonstrated that ${Ba}_{2} {ZnSe}_{3}$ exhibits good thermal stability, good visible-light-responsive photo-catalytic efficiency and cyclability having applications as photo-catalysts [16].

To the best of our knowledge, electronic and optical properties of all these materials are not yet studied theoretically. The focus of this work is to study structural, electronic and optical properties of ${Ba}_{2} {ZnS}_{3}$ , ${Ba}_{2} {ZnSe}_{3}$ and ${Ba}_{2} {ZnTe}_{3}$ using density functional theory. We also investigate the ability of different approximations to describe different properties of these materials. Our calculations show that these materials are wide band gap semiconductors and HSE06 calculated band gaps agree well with the experiments. We also observe that the materials exhibit high optical anisotropy. We expect the materials to have wide applications in optoelectronics, photocatalysis, energy conversion etc. [[16], [17], [18], [19], [20]].

Section snippets

Computational details

We performed first principles calculations in the framework of density functional theory with projector augmented wave (PAW) [21,22] method as implemented in Vienna ab-initio Simulation Package (VASP) interfaced with MedeA [23]. To ensure convergence of total energy, wave functions were expanded using a plane wave basis set up to a kinetic energy cut-off of 400 eV. Brillouin Zone (BZ) integrations were done using $Γ$ centered k meshes $5 \times 13 \times 5$ , $6 \times 12 \times 3$ and $6 \times 12 \times 3$ for ${Ba}_{2} {ZnS}_{3}$ , ${Ba}_{2} {ZnSe}_{3}$ and ${Ba}_{2} {ZnTe}_{3}$

Structural properties

To obtain the equilibrium structure properties ionic position, cell volume and lattice parameters of the structures were fully relaxed with conjugate gradient method [26] until Hellmann-Feynman forces were smaller than 0.01 eV/Å and energy convergence criteria was fulfilled at $1 \times 10^{- 4}$ eV. Since the compounds has quasi-one-dimensional structure, we also included van der Waals corrections using DFT-D3 method with Becke-Jonson damping as proposed by Grimme [25].

${Ba}_{2} {ZnS}_{3}$ crystallises in the

Conclusions

We investigated structural, electronic and optical properties of ${Ba}_{2} {ZnS}_{3}$ , ${Ba}_{2} {ZnSe}_{3}$ and ${Ba}_{2} {ZnTe}_{3}$ using density functional theory. The materials posses quasi-one-dimensional structure with infinite chains of corner sharing ${ZnX}_{4}$ distorted tetrahedra. Electronic structure calculations with PBE and HSE06 functionals show that all materials are wide band gap semiconductors. All materials are found to be direct band gap semiconductors with CBM and VBM at the high symmetry point $Γ$ . Optical properties

CRediT author Statement

All authors contributed equally to this work.

Declaration of competing interest

Please check the following as appropriate:

o
All authors have participated in (a) conception and design, or analysis and interpretation of the data; (b) drafting the article or revising it critically for important intellectual content; and (c) approval of the final version.
o
This manuscript has not been submitted to, nor is under review at, another journal or other publishing venue.
o
The authors have no affiliation with any organization with a direct or indirect financial interest in the subject

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Citation Excerpt :
The compounds Ba2CdS3, Ba2CdSe3 and Ba2CdTe3 belong to the general group of quasi-one-dimensional barium transition metal chalcogenides with the general formula Ba2MX3 (M = Mn, Fe, Co, Zn, Cd; X = S, Se, Te) [1], which have gained much attention recently due to their applications in solar cells [2], narrow wavelength optical devices [3], thermoelectric materials [4], room temperature γ and X-ray detectors [5,6], xerographic layers [7], scientific instrumentation, optical communication, laser industry and polarimetry [8]. Works on synthesis and analysis of the structural, optical and electronic properties of barium metal chalcogenides Ba2MX3 (M = Cd, Zn; X = S, Se) have been reported earlier [9–15]. These studies have established that these compounds crystallize in orthorhombic phase with space group Pnma [16].
Structural, electronic and optical properties of quasi-one-dimensional barium cadmium chalcogenides Ba₂CdS₃, Ba₂CdSe₃ and Ba₂CdTe₃ are studied using density functional theory. Structural properties of these materials are investigated by incorporating Van der Waals correction with PBE exchange correlation functional. Results of structural analysis are in good agreement with the previously reported experimental observations and confirm the quasi-one-dimensional structure of the compounds. Ba₂CdX₃ chalcogenide structures crystallize in orthorhombic phase with space group Pnma- $D_{2 h}^{16}$ . Band structure calculations with HSE06 show that Ba₂CdSe₃ and Ba₂CdTe₃ are wide bandgap materials with direct bandgap of 2.56 eV for Ba₂CdSe₃ and 2.16 eV for Ba₂CdTe₃. Ba₂CdS₃ is an insulator with direct bandgap 3.16 eV. Optical properties are investigated by calculating the refractive index, birefringence, dichroism, dielectric function and absorption coefficient using the HSE06 method. Ba₂CdX₃ materials exhibit large optical anisotropy with considerable birefringence and dichroism. The comparatively high values of absorption coefficients, extinction coefficients, birefringence and dichroism make Ba₂CdX₃ materials suitable for applications as polarizers and sensing devices, while the large direct bandgaps indicate that they are promising candidates in photovoltaic applications.

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Electronic and optical properties of Quasi-1D barium zinc chalcogenides Ba2ZnX3(X=S,Se,Te): A DFT approach

Highlights

Abstract

Graphical abstract

Introduction

Section snippets

Computational details

Structural properties

Conclusions

CRediT author Statement

Declaration of competing interest

J. Solid State Chem.

J. Cryst. Growth

J. Alloys Compd.

Appl. Catal. B Environ.

Int. J. Hydrogen Energy

Chem. Eng. J.

Ceram. Int.

Transition metal chalcogenides exhibiting quasi-one-dimensional behaviour

Bull. Mater. Sci.

Untersuchungen an ternären fluoriden

Angew. Chem.

Zur kenntnis des ba2zns3

Z. Anorg. Allg. Chem.