Metal mono-chalcogenides ZnX and CdX (X = S, Se and Te) monolayers: Chemical bond and optical interband transitions by first principles calculations

Safari, Mandana; Izadi, Zohreh; Jalilian, Jaafar; Ahmad, Iftikhar; Jalali-Asadabadi, S.

doi:10.1016/j.physleta.2016.11.040

Cited by 49 publications

(21 citation statements)

References 38 publications

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“…Previous experimental and theoretical works have investigated the structural, electronic, and chemical characteristics of a few monolayer phases of GaSe 22 , GaTe 23 , ZnSe 19,[24][25][26][27][28][29][30][31][32] , ZnTe 29,30,32 , and SiAs [33][34][35] . 2D layers of ZnSe in various structural forms have attracted attention for their photoabsorption properties 24,36 , as have low-dimensional forms of ZnTe bound to nanowires or in nanoparticle form [37][38][39] .…”

Section: Workflowmentioning

confidence: 99%

“…Low-dimensional GaSe 23,49,50 , GaTe 23 , and ZnSe 24 have all been experimentally studied with structures similar to those which we found. We are not aware of any experimental evidence of twodimensional SiAs or ZnTe, though both were featured in theoretical studies 29,30,33,34 . However, previous computational efforts considered different structural prototypes for ZnTe than in this work.…”

Section: Znte Into the Mos 2 Or H-bn Structures)mentioning

confidence: 99%

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Two-dimensional forms of robust CO2 reduction photocatalysts

et al. 2020

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Photoelectrocatalysts that use sunlight to power the CO 2 reduction reaction will be crucial for carbon-neutral power and energyefficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of criteria, such as stability under operating conditions, product selectivity, and efficient light absorption. Two-dimensional materials can offer high specific surface area, tunability, and potential for heterostructuring, providing a fresh landscape of candidate catalysts. From a set of promising bulk CO 2 reduction photoelectrocatalysts, we screen for candidate monolayers of these materials, then study their catalytic feasibility and suitability. For stable monolayer candidates, we verify the presence of visible-light band gaps, check that band edges can support CO 2 reduction, determine exciton binding energies, and compute surface reactivity. We find visible light absorption for SiAs, ZnTe, and ZnSe monolayers, and that due to a lack of binding, CO selectivity is possible. We thus identify SiAs, ZnTe, and ZnSe monolayers as targets for further investigation, expanding the chemical space for CO 2 photoreduction candidates.

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Section: Workflowmentioning

confidence: 99%

Section: Znte Into the Mos 2 Or H-bn Structures)mentioning

confidence: 99%

Two-dimensional forms of robust CO2 reduction photocatalysts

et al. 2020

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“…Many theoretical and experimental efforts have been devoted to the fabrication of ZnS materials, [22][23][24][25][26][27] particularly those formed in a twodimensional manner that enables integrated fabrication and application of ZnS-based optoelectronic devices, and may also bring about some unique properties and functions. [28][29][30][31] However, the synthesis of large-area ZnS thin films with high crystal quality still remains challenging. 32 This is due to the lack of a lattice-matched substrate, the oxidation propensity, and the high sensitivity to synthetic conditions of ZnS.…”

Section: Introductionmentioning

confidence: 99%

Epitaxial growth of wafer-scale two-dimensional polytypic ZnS thin films on ZnO substrates

Wang

Xiong

et al. 2017

CrystEngComm

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In this paper, we report the first successful epitaxial synthesis of flat wafer-scale two-dimensional ZnS thin films on single- file at the interfaces were studied in detail. After a simple etching treatment, exfoliated large-area free-standing ZnS thin films were achieved for the first time. The present product is expected to become valuable to the strategy of growing large-area thin films or heterostructures with a large lattice mismatch.

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“…However, these meta‐stable structures could be stabilized by growing on proper substrates. In addition, Safari and co‐workers investigated the chemical bonding mechanism and optical interband transitions of ZnX and CdX using the DFT approach with mBJ‐GGA method . They found that the band gap nature of CdSe, CdTe, ZnSe, and ZnTe transformed from direct to indirect.…”

Section: Freestanding 2d Nanosheetsmentioning

confidence: 99%

Recent Progress on 2D Group II‐VI Binary Chalcogenides ZnX and CdX (X = S, Se, Te): From a Theoretical Perspective

Zhou

2019

Advcd Theory and Sims

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2D nanomaterials of ZnX and CdX (X = S, Se, and Te) usually produced by colloidal synthesis are coated with various organic ligands; however, recent experimental work on ZnS and ZnSe demonstrates that the organic ligands can be removed with heating, and the freestanding 2D sheets of ZnS and ZnSe are then fabricated. The freestanding zinc chalcogenide single layers demonstrate superior solar water splitting efficiency and photostability, and hold great promise for numerous optoelectronic applications. Here, recent advances in 2D group II-VI binary chalcogenides ZnX and CdX are presented from a theoretical perspective. Specifically, the article starts with 2D-layered organic-inorganic hybrid materials of group II-VI binary chalcogenides ZnX and CdX, and then focuses on the freestanding 2D nanosheets of pristine inorganic ZnX and CdX. Various possible structures of 2D ZnX and CdX proposed by first-principles calculations, and their unique electronic and optical structures are discussed. It is envisioned that the freestanding 2D-layered sheets of ZnX and CdX, as well as their derivatives, are potential synthesis targets for a great wealth of applications in energy storage and conversion.graphene, the inorganic 2D materials derived from various vdW solids display electronic and optical properties distinctly different from those of their 3D bulk counterparts, which may enable a broad range of their applications in topological insulators, thermoelectrics, spin-or valley-tronics, field-effect transistors, as well as energy conversion and storage. [7,8] In addition to these 2D-layered materials, scientists also keep their eyes open for other possible candidates. In this regard, group II-VI binary chalcogenides ZnX and CdX (X = S, Se, and Te) have begun to draw a great attention. Semiconducting ZnX and CdX materials have long been of enormous interest for a broad range of applications, such as transistor, heterojunction diodes, photovoltaic devices, photoconductors, etc. [12][13][14][15][16] 3D bulk structures of ZnX and CdX exist in two phases, namely wurtzite (WZ) and zinc blende (ZB), [17] and their stability are very close. [18] During the past 20 years or so, experimental advances have suggested that the electronic and optical properties of ZnX and CdX can be efficiently modulated by the manipulation of physical dimensions. For example, quantum confinement effects (QCE) are observed in dimensionreduced nanomaterials of group II-VI binary chalcogenides, such as colloidal 0D quantum dots (QD), [19,20] and 1D quantum ribbons, wires, rods, and belts, [21][22][23][24][25][26][27][28] enabling them to be used in many applications, including photodetector, biological imaging, light-emitting diode, and photovoltaic. [29][30][31][32] Similarly, 2D colloidal nanomaterials of group II-VI binary chalcogenides have also been developed recently, [33][34][35][36] showing thickness-dependent absorption and emission spectra. [37] Group II-VI binary chalcogenides ZnX and CdX might be viewed as isovalent with group IV-IV materials (e.g....

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Metal mono-chalcogenides ZnX and CdX (X = S, Se and Te) monolayers: Chemical bond and optical interband transitions by first principles calculations

Cited by 49 publications

References 38 publications

Two-dimensional forms of robust CO2 reduction photocatalysts

Two-dimensional forms of robust CO2 reduction photocatalysts

Epitaxial growth of wafer-scale two-dimensional polytypic ZnS thin films on ZnO substrates

Recent Progress on 2D Group II‐VI Binary Chalcogenides ZnX and CdX (X = S, Se, Te): From a Theoretical Perspective

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