Article
Chemistry, Multidisciplinary
Qi Gong, Guiling Zhang
Summary: This study investigates the electronic structures and stability of organic-group functionalized antimony and bismuth monolayers. The results show that these materials have a large electronic band-gap and nontrivial topology, making them suitable for spintronic devices based on the quantum spin Hall effect at room temperature.
Article
Chemistry, Inorganic & Nuclear
Upasana Rani, Peeyush Kumar Kamlesh, Akash Shukla, Ajay Singh Verma
Summary: This study successfully investigated the various characteristics of antiperovskite materials using density functional theory calculations and semiclassical Boltzmann theory, including structural, electronic, optical, thermoelectric, elastic, and thermodynamic properties. The results suggest that these materials may exhibit exceptional performance due to their specific properties.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Engineering, Environmental
Yu Mao, Lu Huang, Wei-Gang Zeng, Feng-Ying Wu, Li-Quan Yao, Li-Mei Lin, Jian-Min Zhang, Jian-Min Li, Gui-Lin Chen
Summary: In this study, a cationic bismuth-doping strategy was applied to modify the energy level and band structure of Sb2S3 film. The optimized band structure significantly improved the light-harvesting and hole extraction efficiency. Additionally, suitable doping of Bi enhanced the grain size and preferred orientation of the absorber layer, leading to higher device efficiency and short-circuit current density compared to pristine Sb2S3.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Materials Science, Multidisciplinary
Chao Wang, Yunlin Lei, Winnie Wong-Ng, Qiang Gu, Xingxing Wu, Wei Zhou, Shouyu Wang, Weifang Liu
Summary: Ferroelectric organic-inorganic hybrid perovskites show great potential in photovoltaic cells and information memory devices. Through density functional theory calculations, it was found that some compounds exhibit low energy barriers in polarization switching, leading to high memory densities. Additionally, these compounds exhibit strong performance in optical and electrical properties.
Article
Physics, Multidisciplinary
M. Aslam Khan, Shanawer Niaz, N. A. Noor, Sohail Mumtaz, Asif Mahmood
Summary: Due to their flexible optoelectronic properties, non-toxic double-perovskite halides have attracted a lot of attention in recent research. In this study, we used density functional theory to analyze the optical, electronic, and thermoelectric characteristics of copper-based double-perovskite halides, Rb2CuMCl6 (M = Sb, Bi). Our findings showed that replacing the cations from Sb to Bi resulted in adjustments of the bandgap from infrared to visible energy. The Rb2CuSbCl6 compound exhibited higher Seebeck coefficient, indicating its suitability for thermoelectric applications compared to Rb2CuBiCl6. Overall, this computational thermoelectric and optical study suggests that Rb2CuMCl6 (M = Sb, Bi) is suitable for sun-absorption devices and energy conversion.
Article
Materials Science, Multidisciplinary
Chuan-Zhen Zhao, Yu Guo, Tong Wei, Sha-Sha Wang, Jun Wang
Summary: The lattice constant of the As-rich GaBixAs1-x alloy increases linearly with the bismuth fraction, while the calculated band gap energy is consistent with experimental data. The modification of the valence band anticrossing model provides a wonderful description of the band gap energy. The coupling interaction between bismuth levels and the VBM of GaAs is stronger than that with GaSb due to a larger atom size mismatch and electronegativity difference between bismuth and arsenide atoms. Additionally, reducing the band gap energy in GaAs with bismuth fraction is inevitable, while it is only a special behavior in GaNxAs1-x with nitride fraction when it is not large. Introducing indium may be the best choice to lower the bismuth fraction by ensuring that the spin-orbit splitting energy surpasses the band gap energy.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Chemistry, Physical
Le Fang, Chen Chen, Xionggang Lu, Wei Ren
Summary: We systematically study the thermal and topological properties of X2Y3 (X = As, Sb, Bi; Y = Se, Te) and the effects of pressure and temperature on their electronic properties using first-principles. We find that Bi2Se3 undergoes an electronic topological transition under external pressure of about 5 GPa, and the type of band gap becomes indirect with increasing pressure. We also investigate the impact of temperature on lattice expansion and the volume, band gap, and volumetric thermal expansion coefficient of the studied selenides and tellurides. Finally, we analyze the evolution of the Wannier charge center of X2Y3 to determine their topological invariants, and suggest that Bi2Se3 changes from a topological to an ordinary insulator when the pressure decreases to -8 GPa; As2Se3 is found to be an ordinary insulator, while all other four compounds are always strong topological insulators at any pressure or temperature.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Alexander S. Frolov, Dmitry Yu. Usachov, Alexander V. Fedorov, Oleg Yu. Vilkov, Vladimir Golyashov, Oleg E. Tereshchenko, Artem S. Bogomyakov, Konstantin Kokh, Matthias Muntwiler, Matteo Amati, Luca Gregoratti, Anna P. Sirotina, Artem M. Abakumov, Jaime Sanchez-Barriga, Lada Yashina
Summary: In this study, the atomic structure and electronic/magnetic properties of Mn0.06Sb1.22Bi0.78Te3.06 material were revealed. The material naturally forms ferromagnetic layers inside an insulating matrix, with tunable Fermi level and topologically nontrivial surface states. Different terminations were observed on cleaved surfaces, and manganese atoms were found to preferentially occupy the central positions in septuple layers.
Article
Physics, Applied
Liwen Sang, Masatomo Sumiya, Meiyong Liao, Yasuo Koide, Xuelin Yang, Bo Shen
Summary: In this study, a polarization-induced (PI) hole doping method was used to achieve high hole mobility in In-rich InGaN. The In-rich InGaN solar cell with PI doped p-type InGaN showed improved conversion efficiency by over 1.5 times compared to single-layer p-type InGaN.
APPLIED PHYSICS LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Chu-Kun Dai, Qing-Feng Song, Li Xie, Rui-Heng Liu, Sheng-Qiang Bai, Li-Dong Chen
Summary: Optimization of carrier concentration through Sb doping enhances the power factor and zT value of ZrPtSn half-Heusler compounds, making them suitable for high-temperature thermoelectric applications. However, the effect of Ni alloying mainly reduces lattice thermal conductivity, with the final zT value not showing significant superiority in ZrPtSn0.92Sb0.08 sample.
Article
Chemistry, Multidisciplinary
Ethan Chi Ho Wen, Peter H. Jacobse, Jingwei Jiang, Ziyi Wang, Steven G. Louie, Michael F. Crommie, Felix R. Fischer
Summary: Substitutional heteroatom doping in 1D graphene nanoribbons is a versatile tool for low-dimensional functional materials, but previous methods only result in modest realignment of energy levels. This study introduces nitrogen core-doped armchair GNRs that yield greater energy-level shifting through the substitution of carbon atoms with nitrogen atoms along the backbone.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Optics
Aditi Gaur, B. R. Bhagat, Jagrati Sahariya, Amit Soni, Alpa Dashora
Summary: A series of novel, low-cost materials SrSnX2 (X=N, P, Sb, As, Bi) were investigated for their structural, electronic, and optical properties using density functional theory. The results suggest that SrSnN2 has a direct band gap of 1.94 eV, while other materials in the series exhibit a natural intermediate band, increasing absorption in the visible energy region. The effective mass of electrons, effective densities of conduction and valence states of these materials are comparable to typical photovoltaic materials. SrSnBi2 shows promising potential as a candidate for photovoltaics, with a high open-circuit voltage, fill factor, and efficiency under one sun condition. The calculated band-edges indicate their potential as efficient photo-electrocatalysts for water splitting. Overall, the natural intermediate band gap-materials show promise for low-cost and efficient photovoltaic and photoelectrocatalytic applications.
Review
Chemistry, Inorganic & Nuclear
Akshay Chawla, Anita Sudhaik, Pankaj Raizada, Tansir Ahamad, Quyet Van Le, Van -Huy Nguyen, Sourbh Thakur, Ajay Kumar Mishra, Rangabhashiyam Selvasembian, Pardeep Singh
Summary: Recently, BiOX-based photocatalysts have been extensively used in energy and environmental applications. However, the challenges of inadequate reduction activities and positive conduction band minimum (CBM) potential have hindered the performance of BiOX. A potential solution to these constraints is the use of Bi-rich BixOyBrz photocatalysts, which exhibit favorable properties such as a perfect band gap in the visible region and a rich atomic composition. However, some Bi-rich BixOyBrz still face limitations in terms of charge recombination and conduction band position.
COORDINATION CHEMISTRY REVIEWS
(2023)
Article
Physics, Applied
Evren Gorkem Ozdemir
Summary: The electronic, magnetic, and half-metallic properties of SbxV1-xTe compounds were studied using first-principles method. The compounds exhibited different properties at different V ratios, with the ferromagnetic phase being the most stable. Compounds formed at the V-low region showed metallic character, while band gaps were observed in minority electrons in the V-rich region. The band gaps decreased as the U values increased. The magnetic properties of the compounds remained unchanged. The elastic stability conditions were provided by the V-rich Sb-V-Te compounds.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2022)
Article
Energy & Fuels
Jianyong Ding, Ciwei Gao, Meng Song, Xingyu Yan, Tao Chen
Summary: Integrated Demand Response is an effective approach to achieve a positive interaction between supply and demand in the integrated energy system. Energy cascade utilization is a key principle to enhance energy utilization efficiency. Designing an incentive mechanism is crucial for implementing IDR. This study proposes an equal exergy replacement mechanism based on the energy quality coefficient to effectively reflect the difference in energy value of multiple heterogeneous energy sources. A bi-level optimal scheduling model for virtual energy stations is established and Information Gap Decision Theory is employed to address the risks in the day-ahead market. The results demonstrate that the designed incentive mechanism reduces energy purchase costs and improves the benefits of virtual energy stations.
