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Article Citation - WoS: 8Citation - Scopus: 8Complex Nodal Structure Phonons Formed by Open and Closed Nodal Lines in Coass and Na2cup Solids(Royal Soc Chemistry, 2022) Ding, Guangqian; Sun, Tingting; Surucu, Gokhan; Surucu, Ozge; Gencer, Aysenur; Wang, XiaotianTopological phononic states with nodal lines not only have updated our knowledge of the phases of matter in a fundamental way, but also have become a major frontier research direction in condensed matter physics. From a mathematical perspective, nodal line phonons can be divided into open and closed types. The present attempt is a report on the coexistence of such open and closed nodal line phonons in two realistic solids, CoAsS and Na2CuP, based on first-principles calculations. Furthermore, it is shown that the closed and the open nodal line states in CoAsS and Na2CuP have touching points and can form a complex nodal structure phonon in a momentum space. Due to the topologically non-trivial behavior of the complex nodal structure in both phonons, evident phononic surface states occur in the projected surfaces of both materials. In this way, these states, arising from the projected crossing points, can benefit experimental detection in follow-up studies. It has been stated that the open and closed nodal line states are formed by the crossings of two phonon branches and, hence, these two types of nodal line phonons are coupled with each other. The results obtained here could be considered as a breakthrough in clearly demonstrating the coexistence of the open and closed nodal line states in phonons and, for this reason, may inspire researchers seeking materials with such topological states in other bosons, such as photons.Article Citation - WoS: 28Citation - Scopus: 29The investigation of electronic, anisotropic elastic and lattice dynamical properties of MAB phase nanolaminated ternary borides: M 2 AlB 2 ( M = Mn , Fe and Co ) under spin effects(Elsevier Science Sa, 2020) Surucu, Gokhan; Yildiz, Bugra; Erkisi, Aytac; Wang, Xiaotian; Surucu, Ozge[No Abstract Available]Article Citation - WoS: 1Citation - Scopus: 1Penta-Graphene/SnS2 Heterostructures with Z-Scheme Charge Transfer for Efficient Photocatalytic Water Splitting(Amer Chemical Soc, 2025) Nasoz, Duygu Lale; Surucu, Ozge; Wang, Xiaotian; Surucu, Gokhan; Sarac, Yasemin; Gencer, AysenurThe present study explores the photocatalytic potential of penta-graphene (PG) and SnS2 monolayers, along with their heterostructures (PG/SnS2), using Density Functional Theory (DFT). Structural analysis confirms that the PG/SnS2 heterostructure exhibits enhanced stability, efficient charge separation, and suitable band alignment. Optimized lattice parameters (3.66 & Aring; for PG and 3.88 & Aring; for SnS2) closely matched literature values, while ab initio molecular dynamics (AIMD) confirmed thermodynamic stability at 300 K. The heterostructure's band gap of 2.75 eV (HSE method) supports visible light absorption, and the band edge positions enable hydrogen and oxygen evolution reactions across pH 0 to 6. Optical analysis reveals significant visible-light absorption with an optical band gap of 1.43 eV. Additionally, this study identifies a Z-scheme charge transfer mechanism in the PG/SnS2 heterostructure, facilitated by an internal built-in electric field that drives directional charge migration, effectively enhancing electron-hole separation and suppressing recombination losses. This Z-scheme mechanism optimizes redox reactions, making PG/SnS2 a highly efficient photocatalyst for solar-driven hydrogen production. Furthermore, the effect of water solvent is investigated, and it reveals that this heterostructure is stable under water solvent, having suitable band edges for the photocatalytic water splitting. These findings highlight the PG/SnS2 heterostructure as a promising candidate for sustainable hydrogen generation, offering a new perspective for the design of next-generation 2D photocatalytic materials.Article Citation - WoS: 4Citation - Scopus: 3Exploring the Thermal Stability of Sb2se3 for Potential Applications Through Advanced Thermal Analysis Methods(Amer Chemical Soc, 2025) Altuntas, Gozde; Isik, Mehmet; Surucu, Gokhan; Parlak, Mehmet; Surucu, OzgeAntimony selenide (Sb2Se3) is a promising material for energy applications, including photovoltaics, thermoelectrics, and photodetectors, due to its favorable electronic properties, availability, and low toxicity. However, its thermal stability, crucial for device efficiency and reliability, has been less explored, leaving a gap in understanding its high-temperature suitability. This study evaluates the thermal stability of Sb2Se3 using thermogravimetric analysis (TGA), differential thermal analysis (DTA), and differential scanning calorimetry (DSC). The results show that Sb2Se3 remains stable up to 500 degrees C, with two significant weight loss stages: 1.75% between 500 and 610 degrees C, and 3.50% between 610 and 775 degrees C, indicating decomposition processes. Activation energies for the decomposition phases were determined as 121.8 and 57.2 kJ/mol using the Coats-Redfern method. Additionally, an endothermic phase transition was observed between 599 and 630.6 degrees C via DSC analysis. These findings demonstrate Sb2Se3's potential for high-temperature energy applications, providing essential insights for optimizing its use in solar cells, thermoelectric devices, and other technologies.Article Citation - WoS: 48Citation - Scopus: 50Lattice Dynamical and Thermo-Elastic Properties of M2alb (m = V, Nb, Ta) Max Phase Borides(Elsevier Science Sa, 2020) Surucu, Gokhan; Gencer, Aysenur; Wang, Xiaotian; Surucu, OzgeThe structural, electronic, dynamic, and thermo-elastic properties of M2AlB (X = V, Nb, Ta) MAX phase borides were investigated using first principle calculations as implemented in the Vienna Ab-initio Simulation Package (VASP) with the generalized gradient approximation (GGA). The obtained structural properties and formation energies showed the thermodynamic stability and synthesizability of M2AlB. The electronic band structures were determined and they revealed that these compounds had a metallic character. The dynamic stability of M2AlB compounds were investigated with phonon dispersion curves and these compounds were found to be dynamically stable. The elastic constants were also calculated to determine the mechanical stability and to obtain the polycrystalline properties such as bulk modulus, shear modulus, etc. The thermo-elastic properties (thermal expansion coefficient, heat capacity, entropy, and free energy) were studied in a temperature range in between 0 and 1000 K and a pressure range in between 0 and 30 GPa. In addition, the direction dependent sound wave velocities were studied in three dimensions. Moreover, the minimum thermal conductivities and the diffusion thermal conductivities of these compounds were determined. This work is the processor study for the investigation of the main physical properties of M2AlB (M = V, Nb, Ta) ceramic compounds to date. (C) 2019 Elsevier B.V. All rights reserved.Article Citation - WoS: 5Citation - Scopus: 5Performance Analysis of Cusbse2 Thin-Film Solar Cells With Cd-Free Window Layers(Elsevier, 2024) Surucu, Gokhan; Bal, Ersin; Gencer, Aysenur; Parlak, Mehmet; Surucu, OzgeThis study investigates novel thin-film solar cells featuring CuSbSe2 (CASe) with ZnSnO and ZnMgO windows in the layer superstrate structure. For glass/ITO/ZnMgO/CASe/Cu + Au, the J-V measurements reveal a shortcircuit current density (Jsc) of 19.4 mA/cm2, an open-circuit voltage (Voc) of 0.28 Volts, a fill factor (FF) of 39.14 %, and a power conversion efficiency (eta) of 2.13 %. Similarly, glass/ITO/ZnSnO/CASe/Cu + Au exhibits Jsc around 19.6 mA/cm2, Voc around 0.31 Volts, FF around 40 %, and eta of 2.43 %. This paper is a pioneering contribution, introducing novel thin-film solar cells with a distinctive superstrate structure utilizing CASe in conjunction with ZnSnO and ZnMgO windows. The comprehensive study presents the first-ever characterization and performance evaluation of these innovative configurations, shedding light on their unique potential in advancing sustainable solar energy technology.Article Citation - WoS: 4Citation - Scopus: 4Physical Characterization of Thermally Evaporated Sn-Sb Thin Films for Solar Cell Applications(Springer Heidelberg, 2023) Bektas, Tunc; Surucu, Ozge; Terlemezoglu, Makbule; Parlak, MehmetThe substitution of Sb in binary SnSe structure may lead to tailoring the physical properties of both SnSe and SbSe, promising absorber layers for thin film solar cells. The resulting Sn-Sb-Se structure could be an outstanding material for photovoltaic applications. In this study, Sn-Sb-Se thin films were deposited by thermal evaporation, and the effect of annealing on the films' structural, optical, and electrical properties were reported. XRD measurement shows that annealing at 300 degrees C yields the best crystalline quality, and structural parameters were calculated using XRD data. SEM and AFM measurements indicate deformation in the film surface after annealing at 400 degrees C. UV-Vis spectroscopy measurement provides a high absorption coefficient which indicates a direct band gap. The band gap and activation energies of the as-grown sample were found as 1.59 eV and 106.1 meV, respectively. The results of SEM, AFM, XRD, Raman, UV-Vis spectroscopy and temperature-dependent photoconductivity measurements were discussed throughout the paper.Article Citation - WoS: 24Citation - Scopus: 24Anisotropic mechanical properties of Tl4Ag18Te11 compound with low thermal conductivity(Academic Press inc Elsevier Science, 2020) Gencer, Aysenur; Surucu, Ozge; Surucu, Gokhan; Deligoz, EnginThe anisotropic mechanical properties of Tl4Ag18Te11 compound was investigated elaborately for the first time by using Density Functional Theory calculations with the Vienna Ab-initio Simulation Package in this work. Tl4Ag18Te11 compound was optimized in the I4mm space group and the formation energy was determined as a negative value that is the indication of the experimental synthesizability of this compound. The optimized crystal structure was employed for the calculations of the elastic constants and the obtained values revealed the mechanical stability of Tl4Ag18Te11 compound. The polycrystalline properties were determined such as shear modulus, Poisson's ratio, etc. In addition, the anisotropic elastic properties were presented. The direction dependent sound waves velocities, polarization of the sound waves, enhancement factor and the power flow angle were determined. The thermal conductivity studies were performed and the minimum thermal conductivity (0.259 W m(-1)K(-1)) and the diffusion thermal conductivity (0.202 W m(-1)K(-1)) were calculated. This study illustrates the capability of this compound for the thermoelectric materials.Article Citation - WoS: 38Citation - Scopus: 38Illumination and Voltage Effects on the Forward and Reverse Bias Current-Voltage (i-V) Characteristics in In/In2< Photodiodes(Springer, 2021) Yukselturk, Esra; Surucu, Ozge; Terlemezoglu, Makbule; Parlak, Mehmet; Altindal, SemsettinThe illumination and voltage effects on the I-V measurements of the fabricated In/In2S3/p-Si photodiode were investigated in dark and under various illumination intensities (20-100 mW/cm(2)) between +/- 2 V. Two linear regions in the forward-bias ln(I)-V plots were observed. The value of diode ideality factor (n) had an increasing trend with increasing illumination intensity while the barrier height (phi(Bo)) had a decreasing trend due to the increase of photocurrent. The photodiode properties were also investigated, and the value of linear-dynamic value range (LDR) was found to be 20.56 dB. The photoresponse (I-ph/I-dark), the photoresponsivity (R), and specific detectivity (D*) of the photodiode were calculated as a function of the illumination. The open-circuit voltage (V-oc) and short-current (I-sc) were found to be 0.36 V and 2.87 mA under 100 mW.cm(-2) illumination intensity, respectively. The possible conduction mechanisms (CMs) were investigated using the forward ln(I)-V and reverse ln(I)-V-0.5 plots. The energy-dependent surface states (N-ss) profile was extracted from the positive I-V data by considering voltage-dependent barrier height (BH) and ideality factor (n) in dark and illumination at 100 mW/cm(2).Article Citation - WoS: 30Citation - Scopus: 34Enhanced Hydrogen Storage of a Functional Material: Hf2cf2< Mxene With Li Decoration(Elsevier, 2021) Gencer, Aysenur; Aydin, Sezgin; Surucu, Ozge; Wang, Xiaotian; Deligoz, Engin; Surucu, GokhanIn this paper, the hydrogen storage properties of the Li-decorated stable Hf2CF2 MXene layer, obtained by the exfoliation of Al from Hf2AlC and F-termination, are considered by using first-principles calculations based on Density Functional Theory. First, the stability characteristics of the host structure (Hf2CF2 layer) are examined by investigating bulk Hf2AlC. To enhance the adsorbed number of H-2 molecules, the well-defined initial H-2 coordinates are constructed by CLICH (Cap-Like Initial Conditions for Hydrogens) and Monte Carlo-based algorithms. After the geometry optimizations of the designed H-2 systems on the Li/Hf2CF2 layer, the adsorption energies of nH(2)/Li/Hf2CF2 n = 1-10, 15, 20 and 25 systems are calculated, and the suitable values (0.2-0.6 eV/H-2) are obtained up to 15H(2). For n = 20 and 25 systems, which have adsorption energies of 0.15 eV/H-2 and 0.16 eV/H-2, respectively. The structural properties and adsorption geometries of these molecules are analyzed. Additionally, the partial density of the states, electron density difference maps, and Mulliken atomic charges are presented to identify the actual binding mechanism of the systems. The results reveal that the Li-decorated Hf2CF2 MXene layer can be preferred for the hydrogen storage applications due to its stable nature and the convenient adsorption characteristics.
