Article
Chemistry, Physical
Alexander V. Kolobov, Vladimir G. Kuznetsov, Milos Krbal, Stanislav V. Zabotnov
Summary: S- and Se-based chalcogenide glasses are inherently unstable and exhibit unique photo-induced effects. Through density functional theory simulations, this study demonstrates that the optical band gap of As2S3 can be significantly reduced through a polymorphic transformation of the local structure. The presence of lone-pair electrons in near-linear atomic configurations is crucial for this transformation. These findings provide a novel approach to understanding the photo-induced structural changes in chalcogenide glasses and have implications for their wider use in photonic devices.
Article
Materials Science, Multidisciplinary
K. A. Aly, A. Dahshan, Y. Saddeek
Summary: The study investigates the physical properties of Cu-doped S-based ternary glassy alloys both experimentally and theoretically. It was discovered that as the Cu content increases, the coordination number, glass density, compactness increase, while the molar volume decreases. The optical band gap values decrease with increasing Cu content, indicating that these glasses possess stable glass forming capability.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Physics, Multidisciplinary
A. El-Denglawey, K. A. Aly, Ekta Sharma, Rajeev Arora, Sunanda Sharda, Pankaj Sharma, A. Dahshan
Summary: The theoretical examination of the physical properties of Ag doped Se based ternary glassy alloys showed that the density, mean bond energy, and glass transition temperature increased with higher Ag content. The cohesive energy and average bond strength also exhibited an increasing trend. With a covalency parameter greater than 90%, it is suggested that these compositions are stable glass formers.
Article
Chemistry, Multidisciplinary
Jueli Shi, Ethan A. Rubinstein, Weiwei Li, Jiaye Zhang, Ye Yang, Tien-Lin Lee, Changdong Qin, Pengfei Yan, Judith L. MacManus-Driscoll, David O. Scanlon, Kelvin H. L. Zhang
Summary: In this study, the modulation of valence band structure for p-type oxide semiconductors Ba2BiMO6 (M = Bi, Nb, Ta) is reported by controlling the Bi 6s lone pair state, achieving high hole mobility and variable optical bandgaps. The highly dispersive valence band edges contributed by the strong coupling of Bi 6s with O 2p are found to be responsible for the high mobility. Moreover, a P-N junction diode with p-type Ba2BiTaO6 and n-type Nb-doped SrTiO3 shows high rectifying effect.
Article
Chemistry, Physical
Annalise E. Maughan, Gabrielle Koknat, Peter C. Sercel, Manoj K. Jana, Roman Brunecky, David B. Mitzi, Joseph J. Berry, Volker Blum, Matthew C. Beard
Summary: In this study, a series of chiral antimony and bismuth halide materials were investigated, and the impact of chiral symmetry breaking on the inorganic sublattice was studied, leading to a unique spin texture. The chiral spin-splitting of inorganic states was revealed using density functional theory and a multiband effective mass theory. Additionally, broad red photoluminescence was observed in these compounds.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Kevin U. Bareiss, Sebastian Bette, David Enseling, Thomas Juestel, Thomas Schleid
Summary: Microcrystalline powder of previously unknown thallium(i) chloride hydroborate was obtained and its crystal structure and optical properties were investigated.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Zhe Dai, Yi-Gang Chen, Yao Guo, Fang Wang, Yuan-Yu Yang, Xian-Ming Zhang
Summary: This study successfully designed and synthesized a new nonlinear-optical beryllium borate crystal, SPBBO, through chemical and crystalline modification of a classic structure model, resulting in enhanced SHG and birefringence responses. The SPBBO crystal exhibits a short UV absorption edge, wide energy band gap, and outstanding laser-induced resistant behavior, indicating its promising potential for UV NLO applications.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Jiawei Zhang, Daisuke Ishikawa, Michael M. Koza, Eiji Nishibori, Lirong Song, Alfred Q. R. Baron, Bo B. Iversen
Summary: We have revealed the correlation between loosely bonded atoms and strong anharmonicity in thermoelectric material InTe, using chemical bonding analysis, inelastic X-ray and neutron scattering, and first principles phonon calculations. Our findings indicate that highly anharmonic phonons in InTe arise from the covalency between delocalized In1+ 5s(2) lone pair electrons and Te 5p states. This work provides insights into the microscopic origin of strong anharmonicity in rattling atoms and has implications for designing efficient thermoelectric materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Xu Huang, Xiaotong Li, Yu Tao, Songhao Guo, Jiazhen Gu, Huilong Hong, Yige Yao, Yan Guan, Yunan Gao, Chen Li, Xujie Lu, Yongping Fu
Summary: This study investigates the electron-phonon interaction in lead halide perovskites (LHPs) from the perspective of the stereochemical activity of 6s(2) lone-pair electrons on the Pb2+ cation. By synthesizing LHPs with different lone-pair activities, the researchers demonstrate that the electron-phonon interaction affects the band gap and can lead to a transition from large to small polarons. The findings highlight the role of lone-pair activity in controlling the optoelectronic properties of LHPs.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Yanxin Shang, Shi Chen, Nan Chen, Yuejiao Li, Jingning Lai, Yue Ma, Jun Chen, Feng Wu, Renjie Chen
Summary: Aqueous batteries are gaining attention for their safety and low cost. However, their narrow electrochemical stability window and limited working temperature range have posed challenges. This study introduces a new solvent that can break the water hydrogen bond network and enhance the stability of the electrolyte, resulting in a wider stability window and lower freezing point. The electrolyte also demonstrates good cycling performance at high temperatures.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
Article
Chemistry, Inorganic & Nuclear
Akun Liang, Placida Rodriguez-Hernandez, Alfonso Munoz, Saqib Rahman, Alfredo Segura, Daniel Errandonea
Summary: Fe(IO3)(3) is an indirect band-gap material with a band-gap energy of 2.1 eV, making it the iodate with the smallest band gap. Under compression, the band-gap energy shows an unusual non-linear pressure dependence, followed by an abrupt and discontinuous decrease at 24 GPa. Density functional calculations suggest that the behavior of the band gap is influenced by Fe 4d and I 5p lone pair electrons, and the sudden decrease at 24 GPa is due to a first-order structural phase transition. Resistivity measurements confirm that intrinsic carriers dominate the transport properties of Fe(IO3)(3).
INORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Organic
Yuji Naruse, Atsushi Takamori, Kenji Oda, Takuya Kosugi
Summary: By theoretical calculations and screening heteroatoms, we found that boron is suitable for a new boradecarboxylation reaction, which allows for the diastereoselective and regioselective synthesis of enolates.
Article
Physics, Applied
Donguk Kim, Tae Jun Yang, Woo Sik Choi, Hee Jun Lee, Jun Tae Jang, Eunryeong Hong, Woo Young Yang, Minwoo Choi, Ki Yeon Yang, Chang Seung Lee, Jiyong Woo, Dae Hwan Kim
Summary: The distribution of traps in the chalcogenide matrix was analyzed by studying the density of states near the valence band maximum (E-V) and conduction band minimum (E-C) of GeSe layers using various electrical methodologies. Activation of electrons under light injection allows for the calculation of DOS distribution at E-V, while capacitance measurement with respect to frequencies identifies the lowest energy levels of E-C that can respond to AC signals. The introduction of As dopant results in an increased DOS at E-C due to a decrease in Se element concentration, which is consistent with the ab initio explanation. Simulations considering different transport mechanism parameters further reveal the control of threshold switching and aid in understanding electrically achieved behavior.
APPLIED PHYSICS LETTERS
(2023)
Review
Chemistry, Physical
Shadrack J. Adjogri, Edson L. Meyer
Summary: Chalcogenide perovskites and perovskite-based chalcogenide compounds are considered potential thin-film light absorbers for future photovoltaic applications due to their optoelectronic properties, and are important alternatives for solar cell materials. Dimensionality tailoring and compositional substitution methods are widely used for the synthesis of novel hybrid perovskites in this field of study.
Article
Physics, Condensed Matter
Tim Freund, Maria Rita Cicconi, Peter J. Wellmann
Summary: Chalcogenide perovskites are a promising class of materials for solar cells, but their thin-film synthesis remains challenging. This study attempts to use BaS3, a phase in the Ba-S phase system with a low melting point, for the synthesis of BaZrS3 thin films. The successful synthesis of BaS3 thin films is confirmed by FESEM, XRD, and Raman analysis. The synthesized BaS3 thin films exhibit defects and cracks, indicating the need for further optimization for the synthesis of BaZrS3 thin films.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Chemistry, Physical
Chao Zheng, Oleg Rubel
JOURNAL OF PHYSICAL CHEMISTRY C
(2017)
Article
Physics, Applied
C. Pashartis, O. Rubel
PHYSICAL REVIEW APPLIED
(2017)
Article
Nanoscience & Nanotechnology
Mitchell Albert, Amanda Clifford, Igor Zhitomirsky, Oleg Rubel
ACS APPLIED MATERIALS & INTERFACES
(2018)
Article
Chemistry, Physical
Chao Zheng, Oleg Rubel
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2018)
Article
Materials Science, Multidisciplinary
Chao Zheng, Shidong Yu, Oleg Rubel
PHYSICAL REVIEW MATERIALS
(2018)
Article
Chemistry, Physical
Chao Zheng, Oleg Rubel
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Physics, Applied
Divyanshu Gupta, Nebile Isik Goktas, Amit Rao, Ray LaPierre, Oleg Rubel
JOURNAL OF APPLIED PHYSICS
(2019)
Article
Physics, Applied
M. P. Polak, R. Kudrawiec, O. Rubel
JOURNAL OF APPLIED PHYSICS
(2019)
Article
Chemistry, Physical
Chao Zheng, Oleg Rubel, Mikael Kepenekian, Xavier Rocquefelte, Claudine Katan
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Biochemistry & Molecular Biology
Coulton Boucher, Oleg Rubel, Igor Zhitomirsky
Summary: The full potential of Fe3O4 for supercapacitor applications can be achieved by addressing challenges in colloidal fabrication of high active mass electrodes. The exceptional adsorption properties of catecholate-type molecules, specifically 3,4-dihydroxybenzoic acid (DHBA), were exploited to modify the surface of Fe3O4 nanoparticles and enhance their colloidal dispersion. The presence of DHBA led to nearly double capacitance at slow charging rates compared to control samples, providing a promising approach for fabricating high-capacitance electrodes.
Article
Mathematics, Interdisciplinary Applications
Oleg Rubel, Peter Blaha
Summary: Hybrid exchange-correlation functionals provide improved electronic structure and optical properties in semiconductors or insulators compared to semilocal potentials. In this study, the feasibility of computing length-gauge matrix elements in the WIEN2k package was demonstrated for a hybrid exchange-correlation functional, and matrix elements for optical transitions in several materials were determined. Results showed that the non-locality of the Hartree-Fock exact exchange potential leads to an enhanced oscillator strength.
Article
Chemistry, Physical
Adrien Stoliaroff, Alicia Lecomte, Oleg Rubel, Stephane Jobic, XiangHua Zhang, Camille Latouche, Xavier Rocquefelte
ACS APPLIED ENERGY MATERIALS
(2020)
Article
Nanoscience & Nanotechnology
Robert Oliva, Magdalena Laurien, Filip Dybala, Jan Kopaczek, Ying Qin, Sefaattin Tongay, Oleg Rubel, Robert Kudrawiec
NPJ 2D MATERIALS AND APPLICATIONS
(2019)
Article
Materials Science, Multidisciplinary
O. Rubel
Article
Materials Science, Multidisciplinary
C. Pashartis, O. Rubel
