Article
Multidisciplinary Sciences
Gwangmook Kim, Eoh Jin Kim, Hyung Wan Do, Min-Kyun Cho, Sungsoon Kim, Shinill Kang, Dohun Kim, Jinwoo Cheon, Wooyoung Shim
Summary: The authors developed a binary-state scanning probe microscopy technique using cantilever-free elastomeric probes and hierarchical measurement architecture, which enables high-resolution and high-throughput topography imaging. They successfully obtained 100 images over a 1-mm(2) area in less than 10 minutes using a 100-tip array.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Sehee Yang, Young Geon Kim, Sanghyuk Park, Shin-Hyun Kim
Summary: Researchers have developed photonic microcapsules with dual or triple stopbands, offering a wider range of colors and optical codes. By manipulating interparticle interactions, they were able to control the size and composition of crystalline grains in the microcapsules, resulting in controllable mixed structural colors and reflectance spectra.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Sehee Yang, Young Geon Kim, Sanghyuk Park, Shin-Hyun Kim
Summary: The researchers created photonic microcapsules with dual or triple stopbands, offering a wider range of colors through structural color mixing. They controlled the crystallization of colloidal mixtures using depletion forces and specific conditions, resulting in different particles and controlled ratios within the crystals.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
L. Debache, Y. Medkour, F. Djeghloul, K. Haddadi, S. Berri, M. Kharoubi, N. Bouarissa, N. Guechi, A. Roumili
Summary: Ab initio calculations based on density functional theory are used to investigate the mechanical, electronic, optical and transport properties of Ca5Si2N6 and Sr5Ge2N6 nitrides. The results show that these compounds are thermodynamically stable, with Ca5Si2N6 having the best stability. The electronic properties reveal that these nitrides are semiconductors, with Ca5Si2N6 having a direct energy gap of 3.55 eV. The optical response analysis suggests potential applications for Ca5Si2N6 and Sr5Ge2N6, and the thermo-electric properties indicate that these nitrides are favorable candidates for thermoelectric applications at low and room temperatures.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Materials Science, Ceramics
T. Z. Todorova, D. Boyd
Summary: The elastic properties and thermal expansion coefficients of binary and ternary high borate glass networks were studied from first principles. It was found that with increases in boron content, the elastic moduli decrease, while the presence of Sr in Rb-borate networks leads to a sudden increase of the moduli, closely following rules of mixtures. Thermal expansion coefficients for the studied systems are in the range of experimentally known Rb-borates.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Spectroscopy
Pablo G. Cataldo, Maximiliano A. Iramain, Maria V. Castillo, Maria E. Manzur, Elida Romano, Silvia Antonia Brandan
Summary: In this study, the three different cyclic dimers and a tetramer of adenine were studied using experimental and computational methods. The vibration spectra were analyzed to understand the characteristics of N-H & sdot;& sdot;& sdot;N interactions and the assignments of bands. The results from experiments and calculations were consistent, confirming the presence of cyclic dimers and tetramer in solution.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Materials Science, Multidisciplinary
V. Kocevski, G. Pilania, B. P. Uberuaga
Summary: In this study, the thermodynamic formability and tendency to disorder of IL-ABO3(A, B = La-Lu) compounds with different structures were investigated using density functional theory. The relationship between the IL-ABO3 crystal structure and the difference in A and B ionic radii was reproduced. Metastable phases were found in a small energy interval for IL-ABO3 chemistries. The influence of disordering on the stability of the ground state structures was analyzed, and the propensity for disorder was correlated with the energy difference between different cation orderings. These results provide fundamental insights into the phase stability, energetics of metastable structures, and tendency to disorder of IL-ABO3, paving the way towards their broader technological applicability.
MATERIALS & DESIGN
(2023)
Article
Green & Sustainable Science & Technology
Tanzeela Fazal, Bushra Ismail, Mazloom Shah, Shahid Iqbal, Eslam B. Elkaeed, Nasser S. Awwad, Hala A. Ibrahium
Summary: This study demonstrates that chemically deposited Ni2+ doped Bi2S3 thin films exhibit a homogeneous and crack-free morphology. The incorporation of Ni2+ improves the optoelectronic properties and enhances both the bandgap value and electrical conductivity, thereby optimizing the photovoltaic response of Bi2S3 for solar cell applications.
Article
Nanoscience & Nanotechnology
Yang Li, Yelong Pan, Cheng Zhang, Zhiming Shi, Chunlan Ma, Songtao Ling, Min Teng, Qijian Zhang, Yucheng Jiang, Run Zhao, Qichun Zhang
Summary: Controlling the performance of N-containing heteroaromatic semiconductors through molecular-shape engineering enables reliable binary to ternary ReRAM switching. This study sheds light on the potential of N-containing heteroaromatic semiconductors for promising ultrahigh-density data-storage ReRAM applications.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Li Ma, Rui Chen, Shilian Dong, Ting Yu
Summary: Atomically thin two-dimensional (2D) alloys have attracted wide interests for their potential in flexible electronic and optoelectronic applications. This study investigates the strain-dependent evolution of electrical properties in monolayer Mo0.4W0.6Se2 alloys and the effects of different substrates, providing important insights for developing advanced 2D TMD-based flexible electronics and optoelectronics.
Article
Engineering, Chemical
Rajamani Krishna, Jasper M. van Baten
Summary: The study investigates the inter-relationship between characteristics of unary, binary, and ternary mixtures across microporous zeolite membranes through simulations. It shows that adsorption selectivity, diffusion selectivity, and permeation selectivity are practically the same for binary and ternary mixtures, indicating unique dependencies on the surface potential Phi. The component permeabilities in binary and ternary mixtures were found to be independent of partners and similar to unary permeabilities when compared at the same Phi.
JOURNAL OF MEMBRANE SCIENCE
(2022)
Article
Chemistry, Analytical
Paven Thomas Mathew, Wei Han, Brian J. Rodriguez, Fengzhou Fang
Summary: This paper investigates the fabrication of atomic-scale structures on Si (100) substrates using atomic force microscopy (AFM) in a humid environment and under ambient conditions. The results show that patterns can be formed through local oxidation with the help of platinum-coated tips and bias applied to the tip-substrate junction. Additionally, direct removal of material has been achieved using single crystal diamond tips. The study demonstrates the potential of fabricating atomic-scale electrodes and provides insights into material removal at the atomic scale.
Article
Astronomy & Astrophysics
Haipeng An, Daneng Yang
Summary: The study shows that direct detection experiments have reached the interesting parameter space of freeze-in dark matter models if certain conditions are met, and constraints on these models are presented based on recent results. Additionally, these models can explain the reported excess in electron recoil signals if the mass gap between the ground state and the excited state is at the keV scale.
Article
Chemistry, Multidisciplinary
Seungwoo Hwang, Jisu Jung, Changho Hong, Wonseok Jeong, Sungwoo Kang, Seungwu Han
Summary: In this study, we utilize crystal structure prediction methods accelerated by machine-learned potentials to investigate ternary metal oxides. We discover 45 stable ternary oxide systems, which can contribute to future materials discovery endeavors.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Jingjing Min, Jingwen Zhai, Tieshuan Dong, Dangdang Xu, Yuli Yan, Christos S. S. Garoufalis, Sotirios Baskoutas, Zaiping Zeng, Yu Jia
Summary: By exploring potential derivatives of the parent semiconductors, we have resolved the issue of limited choice in environmental friendly efficient light-emitting materials, which are often heavy-element-containing or indirect bandgap.
Article
Management
Ranya Saeed Alhumoudi, Sanjay Kumar Singh, Syed Zamberi Ahmad
Summary: Perceived corporate social responsibility has a positive impact on passionate attitudes towards work and mediates the relationship between perceived CSR and innovative work behavior. The study suggests mixed-method investigations for future research and emphasizes the importance of engaging in CSR activities for organizations. Passionate Gen Y nurses play a valuable role in improving patient care services through innovative work behavior.
INTERNATIONAL JOURNAL OF ORGANIZATIONAL ANALYSIS
(2023)
Article
Materials Science, Multidisciplinary
J. Kumari, C. Singh, R. Agrawal, B. L. Choudhary, A. S. Verma
Summary: In this study, the structural, electronic, and thermoelectric properties of chalcopyrite structured solids LiAlX2 (X=S and Se) were investigated using density functional theory (DFT). Various exchange correlation potentials, including LDA, PBE, PBEsol, and WC, were applied in the calculations. The lattice constants and band gaps of LiAlS2 and LiAlSe2 were determined, and the thermoelectric parameters were calculated at different temperatures and carrier concentrations. The results show that both compounds exhibit a ZT value of 'unity' in both the n-type and p-type regions. These compounds are promising candidates for thermoelectric devices due to their non-toxicity, eco-friendliness, and potential as a green and renewable source of electric power.
CHALCOGENIDE LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Pallavi Verma, Chandravir Singh, Peeyush Kumar Kamlesh, Kulwinder Kaur, Ajay Singh Verma
Summary: In this study, KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds were investigated for their inherent properties using FP-LAPW + lo scheme and WIEN2k package based on density functional theory. The structural and band structural parameters were explained, and various optical, thermoelectric, and thermodynamic parameters were analyzed in detail. The trend of lattice constant in these materials confirmed the reliability of this investigation. The band structures showed that all materials were direct band gap semiconductors except KBeN. Highest absorption and optical conductivity were observed, supporting the theoretical concept and accuracy of the projected outcomes. All materials (except KBeBi) exhibited a figure of merit close to unity in both p- and n-regions, with a slight decay observed with increasing temperature, indicating their potential as thermoelectric candidates at room temperature. The values of optical and thermoelectric parameters confirmed the photovoltaic and thermoelectric applications of these materials.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Physics, Multidisciplinary
Upasana Rani, Peeyush Kumar Kamlesh, Tarun Kumar Joshi, Sheetal Sharma, Rajeev Gupta, Samah Al-Qaisi, Ajay Singh Verma
Summary: In this study, the authors investigated the inherent properties of antiperovskite materials, such as bulk modulus, lattice constant, density of states, band gap, effective mass, refractive index, dielectric constant, extinction coefficient, and absorption coefficient, using density functional theory-based first-principles calculations. These materials exhibit high absorption in the Visible, Ultraviolet, and Near Infrared regions, making them promising for optoelectronic devices.
Review
Materials Science, Multidisciplinary
Arunima Verma, Rajeev Gupta, Ajay Singh Verma, Tanuj Kumar
Summary: Monitoring gases and volatile compounds in the environment is crucial for sustainable human development due to global industrialization. Gas sensors have been used since the 1970s to detect harmful gases, measure humidity and composition of the atmosphere, but designing portable sensors with fast response and selectivity has been challenging. Advances in nanotechnology have led to the development of nanosensors, including those based on conducting polymers and metal, which have shown promise in detecting chemical/water vapors and industrial waste gases. This review summarizes the research on conducting polymers and metal-based sensors for detecting various substances and discusses the limitations and future improvements in the sensing performance of conducting polymer sensors.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2023)
Article
Engineering, Electrical & Electronic
Samah Al-Qaisi, Habib Rached, Malak Azmat Ali, Zeesham Abbas, Tahani A. Alrebdi, Khaild I. Hussein, Mohamed Khuili, Nasir Rahman, Ajay Singh Verma, Mohammed Ezzeldien, Manal Morsi
Summary: This paper presents a thorough first-principles investigation of the physical attributes of the double perovskite (DP) oxide, Sr2ScBiO6. The study found that Sr2ScBiO6 has suitable lattice constant and bond lengths, and can be classified as a p-type semiconducting material with good mechanical stability. It has potential applications in visible-light and ultraviolet-based optoelectronic devices, and shows high performance in thermoelectric applications.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Materials Science, Multidisciplinary
Monika Rani, Peeyush Kumar Kamlesh, Sunil Kumawat, Upasana Rani, Gunjan Arora, Ajay Singh Verma
Summary: In this research, the variations in the properties of mixed halide perovskites RbPbBr3-xIx (x = 0 to 3) were investigated using the FP-LAPW approach in the WIEN2k code with GGA-PBE functionals. The orthorhombic halides RbPbBr3-xIx were found to be direct band gap semiconductors with a band gap of 2 to 3 eV, consistent with previous experimental and theoretical results. The thermodynamic results confirmed the thermal stability of these materials. Additionally, RbPbI3 showed higher optical parameters compared to other halide perovskites, suggesting its potential use in photovoltaic applications. The thermoelectric parameters revealed that RbPbIBr2 is the most efficient among the investigated materials.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Sakshi Gautam, Dinesh C. Gupta
Summary: Using density functional theory, the various properties of SrPrO3 perovskite were explored, including the structural, electro-magnetic, mechanical, thermal, and transport properties. The alloy was found to be stable in the ferromagnetic phase. The material exhibited both half-metallic and semiconducting behavior depending on the approximation method used. The elastic parameters indicated its ductile nature. The material's response to temperature and pressure was evaluated using the quasi-harmonic Debye model. The thermoelectric potential of the material was measured in terms of various parameters. Overall, these findings suggest possible applications of SrPrO3 in solid state devices and thermoelectric systems.
MATERIALS RESEARCH EXPRESS
(2023)
Article
Physics, Condensed Matter
Upasana Rani, Peeyush Kumar Kamlesh, Tarun Kumar Joshi, Rashmi Singh, Sheetal Sharma, Rajeev Gupta, Tanuj Kumar, Ajay Singh Verma
Summary: Antiperovskites with low band gap, strong absorption, and low cost have potential applications in photovoltaics. The proposed materials are found to be highly stable through calculations of structural, elastic, and thermodynamic parameters using the WIEN2k simulation tool. The optoelectronic and thermoelectric characteristics confirm their potential in green energy, with antiperovskite SbPMg3 having a stable yet efficient power conversion efficiency of 15.8% and the ability to be used in thermoelectric generators due to its high figure of merit.
COMPUTATIONAL CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
J. Kumari, C. Singh, R. Agrawal, B. L. Choudhary, A. S. Verma
Summary: Ab-initio calculations based on density functional theory and full potential augmented plane wave method were conducted to investigate the structural, electronic, and optical properties of LiAlTe2, LiGaTe2, and LiInTe2 chalcopyrite structured solids. The computed lattice constants were in good agreement with experimental values. The study confirmed that these compounds are good semiconductors with direct band-gaps of 2.22 eV, 1.48 eV, and 1.61 eV for LiAlTe2, LiGaTe2, and LiInTe2, respectively. The optical properties results suggested that these chalcopyrite semiconductors could be promising materials for photovoltaic applications.
JOURNAL OF OPTOELECTRONIC AND BIOMEDICAL MATERIALS
(2023)
Article
Physics, Multidisciplinary
Rekha Bhati, Dheerendra Singh Yadav, Preeti Varshney, Rajesh Chandra Gupta, Ajay Singh Verma
Summary: In this study, a simplistic semi-empirical model for Vicker's hardness of rare earth based pyrochlore compounds was formulated. A total of 97 pyrochlore compounds with A ff6ff>ff7 B ff6ff>ff8O ff structure were considered for Vicker's hardness calculations. The proposed model predicts that the hardness of pyrochlore increases as plasmon energy increases. The calculated values are in good agreement with experimental and theoretical data, supporting the validity of the model. This model supports the modeling of functional pyrochlore compounds and helps understand their mechanical properties for various applications.
EAST EUROPEAN JOURNAL OF PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Jitendra Kumar Bairwa, Monika Rani, Peeyush Kumar Kamlesh, Rashmi Singh, Upasana Rani, Samah Al-Qaisi, Tanuj Kumar, Sarita Kumari, Ajay Singh Verma
Summary: This study investigates the properties of Ca2NaIO6 and Sr2NaIO6 double perovskite oxides in terms of structure, optoelectronics, thermoelectrics, and thermodynamics. The materials exhibit semiconductor behavior and have potential applications in optoelectronics. They also show low thermal conductivity and high figure of merit, making them effective thermoelectric materials. The study highlights their potential in various technological applications and their advantageous properties in structural, electronic, optical, and transport aspects, offering new possibilities in material science and technology development.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Multidisciplinary
Bharti Gurunani, Dinesh C. Gupta
Summary: A comprehensive analysis using density functional theory simulations revealed that CoHfSi and CoHfGe half-Heusler alloys exhibit half-metallic properties and show ferromagnetic behavior, making them promising candidates for spintronic applications. Additionally, the study of their thermoelectric properties provides a better understanding of their performance in thermoelectric applications.
Article
Chemistry, Multidisciplinary
Poorva Nayak, Pankakaj Srivastava, Dinesh C. Gupta
Summary: Using density functional theory, this study explores the properties of KRu4As12 and KRu4Sb12 skutterudites, including their structural, electronic, mechanical, transport, and thermodynamic aspects. The materials are found to be metallic and exhibit ferromagnetic spin configuration. They also possess ductile behavior and potential as electrode materials. The study considers the stability under high pressures and the temperature dependence of thermodynamics using the quasi-harmonic Debye approximation.
Article
Green & Sustainable Science & Technology
Ashish Malik, Sanjay Kumar Singh
Summary: An experimental program was conducted to determine the dynamic properties of pond ash and the effects of additives such as crumb rubber and coir fiber. The results showed that crumb rubber improved the liquefaction resistance of pond ash, while coir fiber had no significant effect on it. The dynamic shear modulus of pond ash decreased when mixed with crumb rubber, but increased significantly when mixed with coir fiber.
JOURNAL OF RENEWABLE MATERIALS
(2023)
