Article
Chemistry, Multidisciplinary
Li Wang, Wen-Li Chang, Zi-Qi Sun, Zi-Meng Zhang
Summary: Using first-principle calculations combined with the Boltzmann transport theory, the thermoelectric properties of Y2CT2 (T = O, F, OH) MXenes were studied. The results provide valuable insights into the optimal power factors for different carrier types and suggest that Y2CF2 has the potential to be a medium-temperature thermoelectric material.
Article
Physics, Multidisciplinary
Shao-Bo Chen, Wan-Jun Yan, Ting-Hong Gao
Summary: In this study, the electronic, elastic, optic, thermal dynamic, and thermoelectric properties of two half-Heusler alloys (ZrCoBi and TiCoBi) were investigated using density functional theory. The results showed that both ZrCoBi and TiCoBi were dynamically and mechanically stable, and had better plasticity and direction-dependent mechanical properties. Furthermore, they were found to be promising optical materials and p-type thermoelectric materials.
EUROPEAN PHYSICAL JOURNAL PLUS
(2023)
Article
Crystallography
Paul O. Adebambo, Bamidele I. Adetunji, Oghenekevwe T. Uto, Stephane Kenmoe, Gboyega A. Adebayo
Summary: The properties of the VIrSi half-Heulser alloy were investigated using density functional theory. The results showed that this alloy has high Seebeck coefficient and power factor, making it suitable for thermoelectric applications.
Article
Materials Science, Multidisciplinary
Xuhao Song, Yinchang Zhao, Jun Ni, Sheng Meng, Zhenhong Dai
Summary: In this study, the thermal and electrical transport properties of Li2NaBi are comprehensively investigated using first-principles calculations. The quartic anharmonic renormalization increases the acoustic phonon group velocity at high temperatures. The suppression of three phonon scattering by the acoustooptic band gap highlights the importance of phonon scattering. Strong anharmonic phonon scattering causes the lattice thermal conductivity of Li2NaBi to drop rapidly at high temperatures. Additionally, Li2NaBi exhibits excellent thermoelectric performance with high power factors and captured ZT values at 900 K.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Physical
Yanyan Chen, Jie Sun, Wei Kang, Qian Wang
Summary: Pentagon as an important structural unit for carbon materials can significantly alter their physical and chemical properties. Research has shown that changing structural units from hexagonal to pentagonal can reduce lattice thermal conductivity and enhance thermoelectric performance.
Review
Materials Science, Multidisciplinary
Chuan-Dong Zhou, Bo Liang, Wen-Jie Huang, Jacques-Guillaume Noudem, Xiao-Jian Tan, Jun Jiang
Summary: This review summarizes the recent progress in studying phonon dispersion models and proposes using the modified sinusoidal phonon dispersion model for accurately determining lattice thermal conductivity. Furthermore, experimental methods that can reduce lattice thermal conductivity in thermoelectric materials are reviewed, such as methods that generate standing waves or anharmonic lattice vibrations. A high concentration of standing waves and anharmonic lattice vibrations can effectively suppress excessive lattice thermal conductivity. Finally, this review discusses the challenges of applying sinusoidal phonon dispersion to real materials, which are often complicated and time-consuming, especially when dealing with material defects.
Article
Chemistry, Physical
Gautam Sharma, Vineet Kumar Pandey, Shouvik Datta, Prasenjit Ghosh
Summary: This study investigates the impact of electron-phonon coupling on the properties of thermoelectric materials in monolayers of ZrS2, BiI3, and PbI2. It reveals that neglecting the contributions of optical modes to electron-phonon coupling in these ionic materials results in a severe overestimation of relaxation times. Additionally, the renormalization of the band structure affects different transport properties like electrical conductivity and Seebeck coefficient.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Hanliu Zhao, Yuxin Xue, Yu Zhao, Jiayi Chen, Bo Chang, Hao Huang, Tao Xu, Litao Sun, Yunfei Chen, Jingjie Sha, Beibei Zhu, Li Tao
Summary: In this study, a composition-adjustable 2D bismuth antimonide (Bi100-xSbx) was synthesized using an e-beam evaporation system with homemade targets. Engineering multiscale defects was performed to optimize the thermoelectric performance of the compound. The introduction of Sb alloying drastically decreased the thermal conductivity, while maintaining the electrical conductivity, resulting in an enhanced ZT value of 0.13 for the annealed Bi82Sb18.
MATERIALS HORIZONS
(2023)
Article
Multidisciplinary Sciences
M. Yazdani-Kachoei, S. Rahimi, R. Ebrahimi-Jaberi, J. Nematollahi, S. Jalali-Asadabadi
Summary: The maximum values of thermoelectric properties in CeIn3 are determined by the localization degree of 4f-Ce electrons, and the effects of pressure on these parameters substantially depend on the degree of localization. The phonon frequencies and thermal conductivity are found to be stable, while the dHvA frequencies are affected by both pressure and localization degree.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Dmitry Pshenay-Severin, Satya Narayan Guin, Petr Konstantinov, Sergey Novikov, Ekashmi Rathore, Kanishka Biswas, Alexander Burkov
Summary: This study presents the experimental and theoretical investigation of the band structure, phonon spectrum, and thermoelectric properties of jalpaite. The measurements reveal a low thermal conductivity value at room temperature, which is attributed to the complex crystal structure of the material. The influence of intrinsic defects on the transport properties has also been studied.
Article
Chemistry, Physical
Bin Yang, Shuangming Li, Xin Li, Zhenpeng Liu, Dou Li, Hong Zhong, Songke Feng
Summary: Through theoretical calculations, the lattice thermal conductivity contributions of SnTe were synthesized, with acoustic modes identified as the major contributor. Additionally, designing nanostructures with characteristic lengths less than 14.5nm proved to be an effective method for reducing thermal conductivity.
Article
Physics, Applied
H. M. Chen, G. X. Li, J. F. Zhao, H. P. Wang
Summary: The thermophysical properties of Si-Ge-Ag alloys were studied, including specific heat, thermal expansion, and thermal conductivity. Relationships between these properties and temperature as well as chemical composition were clarified. Experimental results showed that the specific heat and thermal conductivity of the alloys were influenced by lattice vibration, electronic scattering, and microstructure.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Jiang Cao, Dorde Dangic, Jose D. Querales-Flores, Stephen Fahy, Ivana Savic
Summary: Through first-principles calculations, it has been found that soft zone-center transverse optical phonons do not deteriorate the electronic thermoelectric properties of PbTe when brought closer to the phase transition via lattice expansion due to external stress. In fact, they enhance the thermoelectric figure of merit.
Article
Nanoscience & Nanotechnology
Lu Yu, Si-tong Wei, Li-jun Wang, Zi-pei Zhang, Zhen Ji, Si-tong Luo, Jing-xuan Liang, Wei-yu Song, Shu-Qi Zheng
Summary: This paper investigates a thermoelectric material based on Mg3Sb2 and explores the effects of Tb and Er dopants on its electrical performance and thermal conductivity reduction.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Condensed Matter
K. Chaibi, M. Benhaliliba, A. Ayeshamariam
Summary: The research investigated the optical and thermoelectric properties of rutile SnO2 using ab-initio methods and experimental measurements. It was found that pure rutile SnO2 has potential applications in thermoelectric devices, with high transparency and optical bandgap in the IR range for deposited SnO2 thin layers.
SUPERLATTICES AND MICROSTRUCTURES
(2021)
Article
Materials Science, Ceramics
Kumar Navin, Rajnish Kurchania
Summary: LSMO nanoparticles with core-shell structure synthesized by non-aqueous sol-gel method exhibit improved magnetic, transport, and electrochemical properties compared to LSMO nanoparticles without core-shell structure synthesized by citrate gel method.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Jose Antonio Ibanez Gomez, Andrea Giampiccolo, David Maria Tobaldi, Sabine Mair, Carla Forbela da Silva, Maria Casado Barrasa, Daniel Maskell, Martin Philip Ansell, Rajnish Kurchania, Florian Mayer, Joao Antonio Labrincha, Yolanda R. de Miguel, Richard James Ball
Summary: This novel lime render, incorporating doped TiO2 nanoparticles, demonstrated excellent photocatalytic properties for indoor and outdoor air quality improvement.
Article
Optics
Rajesh Vyas, Kumar Navin, Gagan Kant Tripathi, Rajnish Kurchania
Summary: Mesoporous NiO nanostructure synthesized using sol-gel technique exhibits unique structural, magnetic, photocatalytic, and electrochemical properties with good catalytic behavior. The surface area and pore size distribution of the mesoporous structure play important roles in determining its photocatalytic and electrochemical properties.
Article
Physics, Applied
Deepika Shrivastava, Sankar P. Sanyal
Summary: In this study, first-principles calculations based on the plane-wave pseudopotential method of density functional theory were used to investigate the electronic structure, phonon properties, and electron-phonon interactions of superconducting compounds HfOs and HfRu in the B2 phase. The results show that both compounds exhibit metallic behavior and superconductivity is attributed to the interaction between electrons and acoustic and low-frequency optical phonon modes. The calculated values for the electron-phonon coupling constants and superconducting transition temperatures are in good agreement with experimental values, indicating the accuracy of the computational methods used in this study.
PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Meenu Khan, Manisha Kumari, Hariom Pawar, U. K. Dwivedi, Rajnish Kurchania, Deepshikha Rathore
Summary: The purpose of this study is to investigate the sensing properties of CFO/BTO nanocomposites towards LPG, with CFO weight percentages reaching above 90% at different temperatures. Additionally, the nanocomposites exhibit selectivity towards LPG, long term stability, and nearly 100% response to water vapor.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Engineering, Electrical & Electronic
Harsh Vaishnav, Kumar Navin, Rajnish Kurchania, Richard J. Ball
Summary: Recent research has shown the potential of using microwave-assisted sol-gel method to synthesize zirconia nanoparticles for nanofluid preparation, demonstrating improved cooling, insulation, and breakdown voltage characteristics at a concentration of 0.2 g/L in transformer oil.
IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION
(2022)
Article
Nanoscience & Nanotechnology
Saket S. Phadkule, Kumar Navin, Archana Nigrawal, Richard J. Ball, Rajnish Kurchania
Summary: By incorporating ZnO and SiO2 nanoparticles into the PVA matrix, the nanocomposite films showed reduced water absorption and improved tensile strength, as well as enhanced water solubility capability, which is beneficial for applications in food packaging and medical fields.
NANO HYBRIDS AND COMPOSITES
(2022)
Article
Materials Science, Multidisciplinary
Satyam Kumar, Vikas N. Thakur, Rajnish Ravikant, Rajnish Kurchania, Ram S. Katiyar, Ashok Kumar
Summary: The (K0.9Li0.1)[(Ta0.2Nb0.8)(0.99)Mn-0.01]O-3 (KLTN) electroceramics exhibit fast humidity response, long term resistance stability, and giant sensitivity at high humidity levels, making them potentially useful for energy harvesting in humid coastal regions.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Physics, Condensed Matter
Shaikh Sameer Muneersab, Yashi Jain, Deepika Shrivastava, Rajnish Kurchania
Summary: The properties and nature of Sr2MgPdO6 and Sr2MgPtO6 double perovskite compounds were investigated using Density Functional Theory (DFT). These compounds were found to have a cubic perovskite structural arrangement with the Fm-3m (No.225) space group. The electronic band structure confirmed their semiconducting nature. The ductile nature of Sr2MgPdO6 and Sr2MgPtO6 was confirmed by estimating the elastic constants and other mechanical parameters. Thermodynamic properties and thermoelectric behavior were also studied for these double perovskites.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Rajnish Kurchania, Utkarsh Namdeo, Yashi Jain, Deepika Shrivastava
Summary: A first-principles study is conducted on half-Heusler compounds LiAlSi and LiAlGe using Quantum Espresso code with generalized gradient approximation. The calculated lattice parameters match the experimental results. The electronic properties are described by band structure and density of states, confirming the semiconducting behavior. Thermoelectric properties and thermodynamic behavior are also analyzed to study the temperature-dependent response and stability of these compounds.
BULLETIN OF MATERIALS SCIENCE
(2023)
Article
Engineering, Electrical & Electronic
Yashi Jain, Shaikh Sameer Muneersab, Deepika Shrivastava, Rajnish Kurchania
Summary: The first-principles study of novel double perovskites Ba2MgPdO6 and Ba2MgPtO6 was performed to explore their structural, elastic, electronic, vibrational, thermodynamic and thermoelectric properties. The calculated results showed that both compounds possess a face centered cubic crystal structure and exhibit semiconducting behavior with different bandgaps. Their elastic stability and dynamical stability were also predicted. The thermoelectric response of these compounds was investigated and the figure of merit was evaluated to analyze their potential for future energy devices.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Physics, Condensed Matter
A. Jbeli, N. Zeiri, N. Yahyaoui, P. Baser, M. Said
Summary: The electronic and optical properties of CdSe/ZnSe semiconductor core/shell quantum dots with hydrogenic donor impurity were investigated theoretically. The perturbation and variational methods were used to calculate the binding energy, photoionization cross-section, polarizability, and diamagnetic susceptibility of the excited impurity under various conditions. A significant stark shift in the binding energy was observed under the influence of an external electric field.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Rahat Batool, Tariq Mahmood, Sajid Mahmood, Abdul Aziz Bhatti
Summary: This study investigates the effects of alkali metal doping (Na, K, Cs) on MAPbI3 through compositional engineering. The results show that doping Na, K, and Cs can improve the phase stability, thermodynamic stability, and optical absorption of MAPbI3.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
N. A. N. M. Nor, M. A. H. Razali, W. H. A. W. K. Annuar, N. N. Alam, F. N. Sazman, N. H. M. Zaki, A. S. Kamisan, A. I. Kamisan, M. H. Samat, A. M. M. Ali, O. H. Hassan, B. U. Haq, M. Z. A. Yahya, M. F. M. Taib
Summary: This study investigates the potential of quaternary chalcogenides semiconductors as thin film solar cell absorbers using density functional theory (DFT) and density functional theory plus Hubbard U (DFT + U) approach. The results show that by applying Hubbard U terms, the electronic band gaps can be accurately predicted, providing valuable insights for finding cost-effective new thin film solar cell materials.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Ashwani Kumar, Anuj Kumar, Mohaseen S. Tamboli, Mohd Ubaidullah, J. Jayarubi, S. K. Tripathi
Summary: In this study, lead-based perovskite solar cells are replaced by bismuth-based perovskite cells to overcome their instability and toxicity. CsBi3I10 perovskite films are fabricated using a modified drop-casting process, and the effects of post-annealing temperature on the morphological, structural, and optical properties are investigated. The photovoltaic performance of the cells without a hole transport layer is also quantitatively evaluated.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Yang Gao, Shu-Ming Chen, Shuo Cao, Shang-Zhou Zhang, Philippe Djemia, Qing-Miao Hu
Summary: This study investigates the phase stability, elastic modulus, and hardness of ternary nitride Ti1-xAlxN. It is found that the hardness increases with the Al content x. The cubic B1 structure is more stable for x < about 0.75, while the hexagonal structure (B4) is more stable for x > about 0.75. The composition dependent hardness and phase decomposition contribute to the convex shaped hardness curve of Ti1-xAlxN.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Fengqi Wang, Qinyan Ye, Xulin He, Kun Luo, Xiaolong Ran, Xingping Zheng, Cheng Liao, Ru Li
Summary: This report uses rigorous calculations based on density functional theory to study the piezoelectric and elastic properties of wurtzite aluminum nitride (w-AlN) with single- and co-alloying by Hf (or Zr) and Sc. The research finds that the (HfSc)0.375Al0.625N and (ZrSc)0.375Al0.625N with stable wurtzite phase have a large piezoelectric coefficient d33 of 49.18 pC/N and 47.00 pC/N, respectively. However, the piezoelectric voltage constant g33 and electromechanical coupling constant k233 of HfAlN, ZrAlN, HfScAlN, and ZrScAlN are smaller than that of ScAlN, which is attributed to the large dielectric constant epsilon 33 of Hf (or Zr) alloying samples. Furthermore, the calculations of internal parameter u and bond angle alpha elucidate the brittle-to-ductile transformation in alloying w-AlN crystal structure. Electronic structure calculations show that the bandgap decreases almost linearly with the increase of alloying concentration, and the Hf (or Zr) alloying compounds become n-type semiconductors due to the existing high-charge states.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
S. R. Athul, K. Arun, S. Swathi, U. D. Remya, Andrea Dzubinska, Marian Reiffers, Nagalakshmi Ramamoorthi
Summary: The magnetic and magnetocaloric characteristics of Ho6FeSb2 have been studied. The compound exhibits two second-order ferromagnetic transitions, enabling hysteresis-free magnetocaloric effect across a wide temperature range. The alloy has high relative cooling power and magnetoresistance, making it suitable for hysteresis-free magnetocaloric applications.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Reena Sharma, Neelam Hooda, Ashima Hooda, Satish Khasa
Summary: A polycrystalline double perovskite La2CoMnO6 sample was prepared and its structural, dielectric and magnetic properties were investigated. The sample exhibited complex structures and magnetic behavior, and showed good conductivity and dielectric performance. Its multi-domain magnetic structure suggests its suitability for memory device applications.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Shubha Dubey, Jisha A. Abraham, Kumud Dubey, Vineet Sahu, Anchit Modi, G. Pagare, N. K. Gaur
Summary: This study investigates the optoelectronic, thermodynamic, thermoelectric, and mechanical stability properties of RhTiP Half Heusler semiconductors. The results show that RhTiP is a non-magnetic material with confirmed mechanical stability. It is found to be an indirect-bandgap semiconductor with a good Seebeck coefficient. This study suggests that RhTiP has promising applications in the thermoelectric and optoelectronic fields.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Xun Xie, Jiong-Ju Hao, Hong-Wei Yang
Summary: This work presents a multilayer film structure that uses optical resonance to prepare highly efficient and saturated red, green, and blue transmittance colors. Numerical simulations and analysis show that the structure can produce R, G, and B colors with a purity comparable to standard RGB colors, while maintaining efficient transmission efficiency and obtaining a rich variety of structural colors. Additionally, a metallic interlayer is introduced to selectively suppress resonances in the short-wavelength region, improving the purity of the red color. The study also investigates the effect of the incidence angle on color purity and transmission efficiency.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Yueqiang Zhao
Summary: Solubility property is of great interest in chemical, physical, pharmaceutical, material, and environmental sciences. Understanding the intrinsic reason behind solubility behavior is a fascinating task. The theoretical relation between binary mutual solubility and liquid-liquid interfacial tension has been derived, where the partitioning of solute molecules between two coexisting liquid phases is determined by the transfer free energy per unit segment for a chain-like solute molecule expressed in terms of solute-solvent interfacial tension. This general theory of solubility is in good agreement with experimental results for binary mutual solubility and molar transfer free energy of solute molecules.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Osama K. M. Bashiar, R. E. Kroon, H. C. Swart, R. A. Harris
Summary: ZnO thin films with near-infrared emission were successfully fabricated using pulsed laser deposition under vacuum conditions, without the need for additional gases or implantation methods. The NIR emission was hypothesized to be caused by defects in the ZnO film due to high energy particle impacts on the sample surface.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
O. Stognei, A. Berezutskii, I. Anisimov, A. Deryabin
Summary: The influence of ZrOn matrix stoichiometry on the electrical and magnetoresistive properties of Fe-Zr-O nanocomposites has been studied. It was found that the magnetoresistive effect is not observed in composites with oxygen lack, while composites with oxygen excess show magnetoresistive effect and increased resistivity. Magnetoresistivity in composites with oxygen lack only appears after heat treatment. These results can be explained by the difference in the density of localized states in the oxide matrix of the composites and the ratio between two types of conductivity.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Mehmet Bayirli, Aykut Ilgaz, Orhan Zeybek
Summary: The present study aims to understand the relationship between impedance characteristics and fractal behaviors. By producing neat and carbon nanotube doped composite specimens, the researchers investigated the electrical properties and surface heteromorphology using Nyquist plots and fractal analysis.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
M. I. Khan, Saddam Hussain, Muhamad Saleem, Fatimah Mohammed Alzahrani, Muhammad Siddique, M. S. Hassan, Allah Ditta Khalid, Munawar Iqbal
Summary: The sol-gel method was used to deposit Ti-doped MAPbBr3 films on FTO-glass substrates with different doping ratios (0%, 4%, and 6%). XRD analysis confirmed the cubic structure of all films, and the 4% Ti-doped film exhibited a large grain size, low band gap energy, and high refractive index. Solar cells fabricated using the 4% Ti-doped MAPbBr3 film showed improved performance in terms of current density, open circuit voltage, fill factor, and efficiency.
PHYSICA B-CONDENSED MATTER
(2024)