CdInGaS4: An unexplored two- dimensional materials with desirable band gap for optoelectronic devices

doi:10.1016/j.jallcom.2020.157220

Journal of Alloys and Compounds

Volume 854, 15 February 2021, 157220

https://doi.org/10.1016/j.jallcom.2020.157220 Get rights and content

Highlights

•
We proposed a novel 2D-CdInGaS₄ semiconducting materials whose layered bulk parent was experimentally synthesized.
•
2D-CdInGaS₄ monolayer is dynamically, mechanically and thermodynamically stable and has very small cleavage energy ∼0.275 J/m².
•
2D-CdInGaS₄ monolayer is semiconducting with an indirect band gap of 1.497 eV, at HSE06 functional.
•
2D-CdInGaS₄ exhibit expectantly optical absorption in the range of ∼1.7 eV–5 eV and the corresponding optical absorption coefficients are in the magnitude of 10⁵ cm⁻¹.
•
2D-CdInGaS₄ monolayer could be a promising candidate for application in optoelectronic and nanophotonic devices.

Abstract

The discovery of two-dimensional (2D) compounds with excellent optoelectronic properties have attracted much scientific attention. Based on first-principles calculations, we suggest a new 2D-CdInGaS₄ nanocomposite monolayer and bilayer-whose layered bulk parent was synthesized in 1969. We show that the CdInGaS₄ monolayer is dynamically, mechanically, and thermodynamically stable and has minimal cleavage energy ∼0.275 J/m², which points out the feasibility of the exfoliation from lamellar bulk CdInGaS₄ experimentally. The monolayer of CdInGaS₄ with an indirect band gap of 1.497 eV at HSE06 functional is a semiconducting material. The indirect band gap of bi/tri-layers CdInGaS₄ are estimated to be 1.420 and 1.297 eV, respectively indicating very weak quantum confinement effects in this system. It is noteworthy that the CdInGaS₄ monolayer has a quasi-direct band gap of 1.50 eV at the Γ-point, a slightly greater than the indirect band gap. The calculated electron mobility of CdInGaS₄ monolayer is 700.55 cm² V–¹S⁻¹, which is comparable to or higher than that of 2D materials such as MoS₂, MnPSe₃, and GeI₂ mono-layers. Furthermore, 2D-CdInGaS₄ systems exhibit good absorption in the range of 1.6 eV–5 eV, which covering a wide wavelength range in the visible light region, and the corresponding optical absorption coefficients are in the magnitude of 10⁵ cm⁻¹. The moderate band gap, electron mobility, and pronounced absorption coefficients indicate the proposed 2D-CdInGaS₄ monolayer could be a promising candidate for application in optoelectronic devices.

Graphical abstract

Introduction

Since the exploration of graphene in 2004 [1], the prediction of novel two –dimensional (2D) materials is one of the most significant issues in nano-material fields, physics, and chemistry due to their remarkable structural, mechanical and optoelectronic properties [[2], [3], [4], [5], [6], [7], [8], [9], [10]]. Two –dimensional (2D) materials present a wide range of tunable optoelectronic properties that make them promising candidates for transistor [[9], [10], [11], [12], [13], [14], [15]], nanoelectronics [[16], [17], [18], [19]], optoelectronic devices [[2], [3], [4], [5], [6], [7]], energy convergence/storage devices [[20], [21], [22], [23]] and catalysis [24,25]. Based on the unique optoelectronic properties of very thin 2D-layered materials, the research for explored the new 2D–materials are presently being intensively expanded to a monolayer or fewer-layer structure of binary, ternary and quaternary materials [[26], [27], [28], [29], [30], [31]].

Recently, more research attention has been directed towards AB₂X₄ chalcogenide (A = Cd, Zn; B double bond Ga, In; X = S, Se, Te) compounds as a novel category of optoelectronic materials [[2], [3], [4], [5], [6], [7], [8],26,[32], [33], [34], [35], [36], [37]]. Due to the multiple degrees-of-freedom in chemical compositions of AB₂X₄ materials, they have a higher possibility of tuning their properties. Layered compounds are an interesting sub-class of the AB₂X₄ group and represent a wide family class of ternary compounds. It should be reminded that ternary compounds originate from binaries counterparts. In general, the family of AB₂X₄ chalcogenides have a cubic spinel structure (space group Fd3̅m), monoclinic defect NiAs structure (space group I2/m), or disordered trigonal structure (space group P3̅m1) [33,[38], [39], [40], [41]]. In past decades, many ternary and pseudo-ternary sulfo- and seleno- AB₂X₄ spinels are known, but only a few of these materials show superconducting spinels ability [42,43]. A superconductivity has been recognized in Cu(Ir_1-xPt_x)₂Se₄ (0.1 ≤ x ≤ 0.35) with a highest Tc = 1.76 K near x = 0.2 with Pt replacement for Ir in the CuIr₂-_xPt_xSe₄ solid solution [44]. In the case of ternary systems, CdIn₂Se₄ and CdGa₂Se₄ have been previously studied [45,46]. The studied alloy can structurally considered intermediate between CdIn₂Se₄ and CdGa₂Se₄ in the phase diagram of the CdIn₂Se₄–CdGa₂Se₄ system [47]. When the fourth element is added to the ternary compounds, the new 2D quaternary materials are expected to be more attractive because of the stoichiometric variation and synergistic effect compared with ternary counterparts.

Up to now, numerous quaternary materials, including transition metals, have been successfully fabricated [33,[48], [49], [50]]. Furthermore, because of the ability of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ as a suitable alternatives for replacing CuInS₂, CuInSe₂ (CIS), and Cu(In,Ga)Se₂ in thin-film solar cells, they are extensively studied [51,52]. To the best of our knowledge, a few quaternary sulfo-, seleno- and telluro-layered materials have been observed in AB₂X₄-type. One of the quaternary sulfo-compounds is CdInGaS₄. The CdInGaS₄ has been the subject of little relativity investigation, since no study has been reported in the literature for 2D–CdInGaS₄ and there is no theoretical or experimental data probed the structural, optoelectronic properties of CdInGaS₄ monolayer and multilayers. In the present research, the stability and mechanical, electronic, and optical properties of CdInGaS₄ monolayer and multilayer using first-principles calculations are investigated. The monolayer and multilayers are anticipated to comprise excellent dynamic, mechanical, and thermodynamic stabilities. The CdInGaS₄ monolayer can be easily exfoliated from the bulk, suggesting weak interlayer interactions. The moderate band gap indicates the proposed CdInGaS₄ mono/two and three-layers hold remarkable potential for application in electronic devices.

Section snippets

Geometries and electronic structures

The geometry, stability, and optoelectronic properties of the proposed 2D–CdInGaS₄ was performed by the Vienna ab-initio simulation package (VASP) [53,54] within the generalized gradient approximation (GGA) scheme, developed by Perdew–Burke-Ernzerhof (PBE) [55]. Projector-augmented wave (PAW) [56] pseudopotentials were used to describe the interactions between valence electrons and ions. The DFT-D3 method with Beack-Jansoon damping [57,58]. was employed to accuracy account for the weak van der

Structure and stability

Fig. 1 represents two different views of crystal structure for CdInGaS₄ bulk with a hexagonal unit cell. All the atomic layers in CdInGaS₄ with space group P-3m1 can be categorized into three types, i.e., A, B and C; hence, the CdInGaS₄ layers are ABC staked with van der Waals interactions along the z-direction (Fig. 1). CdInGaS₄ is a layered material making yellow transparent plate-shaped crystals. The experimental lattice constants of CdInGaS₄ are a = b = 3.858 Å and c = 37.0 Å using the

Conclusion

In conclusion, based on density functional calculations of structural, electronic, mechanical, and optical properties of mono-, bi, and trilayers of CdInGaS₄, we predict that the 2D monolayer of CdInGaS₄ is dynamically, thermally and mechanically stable. Our results indicated that CdInGaS₄ has a relatively low exfoliation energy of 0.275 J/m², smaller than many other two-dimensional, and comparable to that of graphene (0.32 J/m²), implies the feasibility of CdInGaS₄ extracted from bulk

CRediT authorship contribution statement

Zabihollah Mahdavifar: Conceptualization, Funding acquisition, Data curation, Formal analysis, Writing - original draft, Writing - review & editing, Conception and design of study, acquisition of data, analysis and/or interpretation of data, Drafting the manuscript, revising the manuscript critically for important intellectual content, Approval of the version of the manuscript to be published. Fazel Shojaei: acquisition of data, analysis and/or interpretation of data, Approval of the version of

Declaration of competing interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Acknowledgments

The authors thank the Shahid Chamran University of Ahvaz for their support of this scientific research. Also, we are grateful to the Research Council of Shahid Chamran University of Ahvaz for financial support (SCU.SC98.669). We would also like to thank Dr. Zhenhai Wang for his helpful discussions.

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CdInGaS4: An unexplored two- dimensional materials with desirable band gap for optoelectronic devices

Highlights

Abstract

Graphical abstract

Introduction

Section snippets

Geometries and electronic structures

Structure and stability

Conclusion

CRediT authorship contribution statement

Declaration of competing interest

Acknowledgments

Chem. Sci.

J. Phys. Chem. Solid.

Phys. Lett. A

Phys. State. Sol (a)

Electric field effect in atomically thin carbon films

Science

2D ternary chalcogenides

Adv. Optical Mater

Holey graphene: an emerging versatile material

J. Mater. Chem. A

Control of graphene field-effect transistors by interfacial hydrophobic self-assembled monolayers

Adv. Mater.

Locally controlled Cu-ion transport in layered ferroelectric CuInP2S6

ACS Appl. Mater. Interfaces

Structural, electronic, vibration and elastic, properties of the layered AgInP2S6 semiconducting crystal – DFT approach

RSC Adv.

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Phys. Rev. B

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Optical study of the metal-insulator transition in CuIr₂S₄ crystals

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