GCRIS

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Citation - WoS: 1
Citation - Scopus: 1
A Multi-Layered Graphene Based Gas Sensor Platform for Discrimination of Volatile Organic Compounds Via Differential Intercalation
(Royal Society of Chemistry, 2023) Özkendir İnanç, Dilce; Ng, Zhi Kai; Yıldız, Ümit Hakan; Keleş, Berfin; Vardar, Gökay; Şahin, Hasan; Tsang, Siu Hon; Palaniappan, Alagappan; Yıldız, Ümit Hakan; Teo, Eht; 04.01. Department of Chemistry; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of Technology
Selective and sensitive detection of volatile organic compounds (VOCs) is of critical importance for environmental monitoring, disease diagnosis and industrial applications. Among VOCs, assay development for primary alcohols has captured significant research attention since their toxicity causes adverse effects on gastrointestinal and central nerve systems, resulting in irreversible blindness, and coma, and can be even fatal at high exposure levels. However, selective detection of primary alcohols is extremely challenging owing to the similarity in their molecular structure and characteristic groups. Herein, we have attempted to investigate the differential methanol (MeOH)-ethanol (EtOH) discriminative properties of single-layer, bi-layer, and multi-layer graphene morphologies. Chemiresistors fabricated using the three morphologies of graphene illustrate discriminative MeOH-EtOH responses, which is attributed to the phenomenon of differential intercalation of MeOH within layered graphene morphologies as compared to that of EtOH. This hypothesis is verified by density functional theory calculations, which revealed that the adsorption of EtOH molecules on the graphene surface is more energetically favorable as compared to that of MeOH molecules, thereby inhibiting their intercalation within the layered graphene morphologies. It is further evaluated that the degree of MeOH intercalation increases with increasing layers of graphene for obtaining differential MeOH-EtOH responses. Experimental results suggest possibilities to develop selective and sensitive MeOH assays fabricated using various graphene morphologies in a combinatorial sensor array format.
Citation - WoS: 6
Citation - Scopus: 7
Interface-Dependent Phononic and Optical Properties of Geo/Moso Heterostructures
(Royal Society of Chemistry, 2022) Yağmurcukardeş, Mehmet; Sözen, Yiğit; Sözen, Yiğit; Peeters, François M.; Şahin, Hasan; Şahin, Hasan; Yağmurcukardeş, Mehmet; 04.04. Department of Photonics; 01. Izmir Institute of Technology; 04. Faculty of Science
The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G0W0 approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low-and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques.
Citation - WoS: 6
Citation - Scopus: 6
Novel Ultra-Thin Two-Dimensional Structures of Strontium Chloride
(Royal Society of Chemistry, 2020) Akyol, Cansu; Şahin, Hasan; Başkurt, Mehmet; Şahin, Hasan; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of Technology
By performing density functional theory-based calculations, possible stable ultra-thin crystal structures of SrCl(2)are investigated. Phonon calculations reveal that, among the possible crystal structures, three different phases; namely 1H, 1T, and square, are dynamically stable. In addition,ab initiomolecular dynamics calculations show that these three phases are thermally stable up to well above room temperature. Another important stability factor of crystals, the chemical inertness against abundant molecules in the atmosphere, such as N-2, O-2, H2O, and CO2, is also investigated. The analysis shows that SrCl(2)single-layers are chemically stable against these molecules. Moreover, it is determined that in contact with H2O and CO2, ultra-thin SrCl(2)sheets display unique electronic features, allowing them to be used in sensing applications. It is also shown that single layers of SrCl(2)crystals, all having a wide electronic band gap, can form type-I and type-II vertical van der Waals heterostructures with well-known 2D materials such as MoS2, WSe2, and h-BN.

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