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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: 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: 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: 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.
