Article
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Yang Shao, Huub J. M. de Groot, Francesco Buda
Summary: The study focuses on improving the performance of dye-sensitized photoelectrochemical cell (DS-PEC) devices by tailoring the four-photon water oxidation half-reaction and using a Ru-based water oxidation catalyst (WOC) covalently bound to NDI dye functionalities to create a two-channel model. This model enables two separate parallel electron-transfer channels in the catalytic cycle, leading to the development of novel high-efficiency supramolecular complexes for DS-PEC devices. The proposed photocatalytic cycle of the two-channel model provides insight for building and conserving spin multiplicity as a design principle along the reaction coordinate.
Article
Chemistry, Physical
Delin Kong, Feng Tian, Yingying Xu, Shaoqun Zhu, Zetong Yu, Lefeng Xiong, Peipei Li, Huiyun Wei, Xinhe Zheng, Mingzeng Peng
Summary: In addition to three-dimensional structures, polar semiconductor heterostructures are developing towards two-dimensional scale with mix-dimensional integration for novel properties and multifunctional applications. In this study, 2D Janus MoSSe and 3D wurtzite GaN polar semiconductors were stacked to form MoSSe/GaN polar heterostructures by polarity configurations. The polarity reversal of GaN in contact with Janus MoSSe and strain modulation were utilized to enhance the structural stability and tune the electronic energy band profiles of the heterostructures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Green & Sustainable Science & Technology
Jiangfang Yu, Lin Tang, Ya Pang, Yaoyu Zhou, Haopeng Feng, Xiaoya Ren, Jing Tang, Jiajia Wang, Lifei Deng, Binbin Shao
Summary: This study focuses on the catalytic performance of biochar in the persulfate-based oxidation process. It found that exogenous S doping had a negative effect on removal efficiency, while exogenous P doping had a positive effect. The electrochemical characterization revealed that NSC-P-bio improved catalytic performance by increasing surface catalytic sites and enhancing electronic conductivity.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Engineering, Environmental
Rui Guo, Yan He, Tao Yu, Peng Cheng, Junhua You, Hongji Lin, Chien-Te Chen, Tingshan Chan, Xuanwen Liu, Zhiwei Hu
Summary: The study successfully prepared S-modified FeOOH electrocatalysts via a hydrothermal method, showing excellent OER performance with Fe ions as the main active center. The influence of S on the catalytic process was found to be through various means affecting the coordination mode of the active center and forming a key (Fe-S)-O* bond.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Ambrish Kumar Srivastava, Harshita Srivastava, Aditya Tiwari, Neeraj Misra
Summary: This article introduces a new class of superalkali cations and analyzes the effect of successive substitutions of CH3 groups on their properties. The findings show that successive substitutions can decrease the vertical electron affinity of cations.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Energy & Fuels
Ge Zhang, Fan Yang, Zhusong Xu, Sai Che, Siyuan Sun, Chong Xu, Guang Ma, Wang Yang, Qiang Wei, Yongfeng Li
Summary: In this study, highly efficient hydrodesulfurization (HDS) catalysts were synthesized by loading Co/Mo sulfides on various carbon modified gamma-Al2O3 substrates. The optimized catalyst showed superior dibenzothiophene (DBT) removal rates and kHDS value at a relatively low temperature, indicating the effective modulation of the carbon backbone. This remarkable HDS activity was attributed to the high sulfidation degree and electron-rich Mo species resulting from the electron donating effect by N, P co-doping in the carbon skeleton.
Article
Chemistry, Medicinal
Neethinathan Johnee Britto, Murugesan Panneerselvam, Madhu Deepan Kumar, Arunkumar Kathiravan, Madhavan Jaccob
Summary: The study investigates the combination of ESIPT and ICT processes in a single molecule, revealing that introducing suitable electron donor and acceptor substituents can beneficially alter the photophysical properties. The insights gained from this research pave the way for designing materials with improved properties for diverse applications.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Multidisciplinary
Yi-Fan Yang, Lorenz S. Cederbaum
Summary: By utilizing advanced quantum chemistry methods, it is found that monocyclic carbon rings can accommodate Li atoms, with electronic states including charge-separated and encircled-electron forms. The binding energy of the encircled-electron states increases significantly with the size of the ring, with Li weakly bound in a vertical orientation to the rings, suggesting van-der-Waals binding. Applications are discussed.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Tianchi Zhang, Sonali B. Khomane, Ishwar Singh, Cathleen M. Crudden, Peter H. McBreen
Summary: This study describes the functionalization of graphene (Gr) on Pt (111) and Ru (0001) substrates using an N-heterocyclic carbene (NHC). Reflection absorption infrared spectroscopy (RAIRS) was used to investigate the formation, thermal stability, and bonding geometry of the grafted NHC. It was found that graphene forms a quasi-freestanding p-doped layer on Pt (111), while its interaction with Ru (0001) involves periodic chemical bonding to form an n-doped layer.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Muhammad Zeeshan, Qing-Yu Chang, Jun Zhang, Ping Hu, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu
Summary: The catalytic properties of CeO2 catalyst for propane dehydrogenation were studied using density functional theory calculations, revealing a considerable Lewis acid-base interaction on the defective surfaces that enhances bond formation between adsorbates and the catalyst surface, resulting in increased surface reactivity.
CHINESE JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Leszek M. Malec, Mateusz Z. Brela, Katarzyna M. Stadnicka
Summary: This work investigates the dynamic character of hydrogen-bond networks in two three-component crystals comprising polycationic chains. X-ray diffraction measurements and molecular dynamics computations were used to study the hydrogen-bond systems in both crystals, revealing proton transfer phenomena occurring at 300 K.
Article
Materials Science, Multidisciplinary
Jiajie Zhu, Oleg Sidletskiy, Yanina Boyaryntseva, Borys Grynyov
Summary: This paper presents ab-initio calculations of the composition and energy structure of carbon-related defects in carbon-doped yttrium aluminum garnet. It discusses defect formation energies for isolated point defects and their combinations in O-poor and O-rich atmospheres, as well as the role of carbon-related defects as electron acceptors competing with oxygen vacancies for electron capture. The results are also considered in relation to specific properties of carbon-doped garnets, such as the absence of F-type center formation in annealed crystals even under high irradiation doses.
Article
Biochemistry & Molecular Biology
Ruben D. Parra, Slawomir J. Grabowski
Summary: In this paper, density functional theory and wave function theory calculations were used to investigate the strength and nature of the C-X···N bond interaction as a function of the number of cyano groups. The results showed that the strength of the C-X···N interaction increased significantly and in a non-additive fashion with the number of CN groups, and the nature of the interaction was revealed through the atoms in molecules approach.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Physics, Applied
Zhenzhen Li, Mehmet Baskurt, Hasan Sahin, Shiwu Gao, Jun Kang
Summary: Exploring gate insulator materials and defect properties in 2D transistors is important for device performance optimization. In this study, the properties of intrinsic vacancies in CaF2 single layer and its heterostructures with MoS2 were investigated. VF is found to be dominant in CaF2 and the band offset between CaF2 and MoS2 is determined to be type-I, leading to transfer of defect states from CaF2 to MoS2.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Yadong Wang, Fadil Iyikanat, Habib Rostami, Xueyin Bai, Xuerong Hu, Susobhan Das, Yunyun Dai, Luojun Du, Yi Zhang, Shisheng Li, Harri Lipsanen, F. Javier Garcia de Abajo, Zhipei Sun
Summary: This study investigates various electronic states in monolayer MoS2 using broadband static and transient third-harmonic spectroscopy, revealing the modulation depth and its correlation with excitonic states. The results suggest that these techniques can serve as promising platforms for the characterization of semiconductors and disruptive research in photonics and optoelectronics.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Luke McClintock, Ziyi Song, H. Clark Travaglini, R. Tugrul Senger, Vigneshwaran Chandrasekaran, Han Htoon, Dmitry Yarotski, Dong Yu
Summary: Exciton transport in single-crystal MAPbBr3 microribbons was investigated, revealing the presence of long-distance transport of high-mobility excitons, which opens up new opportunities for exciton-based photovoltaic applications.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Materials Science, Multidisciplinary
A. Kutay Ozyurt, Deniz Molavali, Hasan Sahin
Summary: This study investigates the structural, magnetic, vibrational, and electronic properties of single layer aluminum oxide (AlO2) through calculations. It is found that single layer aluminum oxide has a distorted octahedral structure, with magnetic behavior originating from the oxygen atoms on the surface. Raman activities can be used to distinguish different magnetic phases of the crystal structure. Electronically, single layer aluminum oxide is a semiconductor and can form heterojunctions with graphene-like ultra-thin materials.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Energy & Fuels
Emre Karaburun, Yigit Sozen, Celal Ciftci, Hasan Sahin, Alper Baba, Umit Akbey, Mehmet Irfan Yesilnacar, Eray Erdim, Simona Regenspurg, Mustafa M. Demir
Summary: This study synthesized antimony sulfide deposits and tested the effect of various polymeric antiscalants with different functional groups on the solubility of antimony sulfide. The results showed that sulfonic acid groups were the most effective in preventing the formation of antimony sulfide.
Article
Chemistry, Multidisciplinary
Yadong Wang, Fadil Iyikanat, Xueyin Bai, Xuerong Hu, Susobhan Das, Yunyun Dai, Yi Zhang, Luojun Du, Shisheng Li, Harri Lipsanen, F. Javier Garcia de Abajo, Zhipei Sun
Summary: We demonstrate optically controlled high-harmonic generation (HHG) in monolayer semiconductors by engineering interband polarization. Our experiments reveal efficient control of HHG in the excitonic spectral region with high modulation depths and ultrafast response speeds. Time-domain theory of the nonlinear optical susceptibilities in monolayer semiconductors further supports our findings.
Article
Chemistry, Physical
Yanki Oncu Yayak, Hasan Sahin, Mehmet Yagmurcukardes
Summary: Motivated by the recent experimental realization of single-layer two-dimensional MnSe, the authors investigated the structural, magnetic, elastic, vibrational, and electronic properties of single-layer MnSe. They found that the Neel-AFM structure is the energetically most favorable phase and observed in-plane anisotropy in the zigzag and stripy-AFM phases. Raman spectra, elastic constants, electronic band dispersion, and density of states calculations provided insights into the vibrational and electronic properties of each magnetic phase. This study highlights the potential of single-layer MnSe for nanoelectronic and spintronic applications.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Multidisciplinary Sciences
Andrea Konecna, Fadil Iyikanat, Javier Garcia de Abajo
Summary: In this study, a scheme is proposed to generate pure entanglement between optical cavity excitations and separable free-electron states. By shaping the electron wave function profile, accessible cavity modes can be selected and associated with targeted electron scattering directions.
Article
Nanoscience & Nanotechnology
Alvaro Rodriguez Echarri, Fadil Iyikanat, Sergejs Boroviks, N. Asger Mortensen, Joel D. Cox, F. Javier Garcia de Abajo
Summary: The promising applications of photonics rely on the fabrication of high-quality metal thin films with controlled thickness in the range of a few nanometers. These materials exhibit highly nonlinear response to optical fields due to ultrafast electron dynamics. However, the understanding of this phenomenon on such small length scales is limited. In this study, a new mechanism controlling the nonlinear optical response of thin metallic films is revealed, which is dominated by ultrafast electronic heat transport when the film thickness is sufficiently small. By experimentally and theoretically studying electronic transport in these materials, the researchers explained the observed temporal evolution of photoluminescence in two-pulse correlation measurements. They found that ultrafast thermal dynamics plays a crucial role in determining the strength and time-dependent characteristics of the nonlinear photoluminescence signal. Their findings provide new insights into the nonlinear optical response of nanoscale materials and offer possibilities for controlling and utilizing hot carrier distributions in metallic films.
Article
Chemistry, Physical
Lujun Wang, Sotirios Papadopoulos, Fadil Iyikanat, Jian Zhang, Jing Huang, Takashi Taniguchi, Kenji Watanabe, Michel Calame, Mickael L. Perrin, F. Javier Garcia de Abajo, Lukas Novotny
Summary: The authors demonstrate exciton-assisted resonant electron tunnelling in van der Waals heterostructure tunnel junctions. They reveal tunnelling mechanisms involving indirect or direct excitons and optical emission driven by inelastic electron tunnelling. The study highlights the importance of materials with well-defined interfaces and the potential for van der Waals material-based optoelectronic devices.
Article
Materials Science, Multidisciplinary
Yigit Sozen, Ugur C. Topkiran, Hasan Sahin
Summary: This work investigates the structural, magnetic, and electronic properties of the two- and one-dimensional honeycomb structures of recently synthesized MnO. The study reveals that single-layer 2D MnO crystal has a degenerate antiferromagnetic ground state and a relatively less favorable ferromagnetic state. Moreover, the calculations show that the magnetic anisotropy is normal to the crystal plane. Electronically, while the ferromagnetic MnO is a direct semiconductor with a narrow bandgap, antiferromagnetic phases display large indirect bandgap semiconducting behavior. In addition, the calculations on nanoribbons of MnO demonstrate that zigzag-edged ribbons exhibit metallic behaviors, whereas armchair-edged nanoribbons are semiconductors.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Qiang Gao, Hasan Sahin, Jun Kang, Su-Huai Wei
Summary: This paper investigates the band-gap bowing effect and its possible origins in recently synthesized two-dimensional (2D) Cs2PbxSn1-xI2Cl2 alloys through first-principles calculations. The dominant mechanism causing the anomalous gap bowing is found to be the structural relaxation-induced wave-function localization, despite the negligible octahedral distortion and small lattice mismatch between the two end compounds. These results underscore the critical role of strong deformation potential and structural relaxation effect in the unusual band evolution of 2D Sn/Pb perovskite alloys.
Article
Chemistry, Physical
Mehmet Baskurt, Rahul R. Nair, Francois M. Peeters, Hasan Sahin
Summary: This study predicts through density functional theory calculations that novel ultra-thin phases of manganese fluoride crystals, similar to graphene, can be stabilized by fluorination of manganese dichalcogenide crystals. These single-layer structures exhibit different magnetic and semiconductor properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Yigit Sozen, Hasan Sahin
Summary: This study predicts the ground state properties of vertically aligned single layer crystals of GaP and GaSe through first-principles calculations, demonstrating the possible formation of crystal structures with characteristics of type-I and type-II heterojunctions based on the intimate contact atoms in GaP. Vibrational analysis and optical absorption spectra are used to investigate the dynamic stability and optical properties of these heterostructures.
INORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Materials Science, Multidisciplinary
E. Unsal, R. T. Senger, H. Sevincli
Summary: This study investigates the ballistic thermoelectric properties of T-HfSe2 nanoribbons using ab initio calculations based on density functional theory and the Landauer formalism. The structural symmetry affects the n-type Seebeck coefficient and power factor, while the p-type thermoelectric coefficients are not significantly influenced. Phonon thermal conductance is reduced via nanostructuring.
