Article
Chemistry, Inorganic & Nuclear
D. Parajuli, K. Ramanjaneyulu, N. Murali, A. Ramakrishna, Khalid Mujasam Batoo, K. Samatha, V. Veeraiah
Summary: In this study, the DFT-FP-LAPW method was used to investigate the properties of BiMO3 (M = Al, Ga, and In). The structural, electronic, and optical properties were analyzed through energy band structure, density of states, and charge density calculations. The results showed that there is ionic bonding between Bi-O and a mixture of ionic and strong covalent bonds between M (Al, Ga, In)-O. These materials exhibit potential for applications in various devices such as memories, capacitors, and sensors.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Iwona Plowas-Korus, Jakub Kaczkowski
Summary: We studied the relative stabilities, structural properties, and ferroelectric properties of different polymorphs of BiMO3. We found suitable functionals to investigate the materials and discovered that BiAlO3 and BiGaO3 could be alternatives to toxic Pb-based ferroelectrics.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Jiale Shen, Haitao Liu, Yuanchang Li
Summary: We conducted a first-principles study using hybrid functional pseudopotentials to analyze the electronic and optical properties of delafossite CuMO2 (M = Al, Ga, and In). Our results agree with experimental data, showing trends in fundamental and optical gaps as the M-atomic number increases. We are able to accurately reproduce the key properties of CuAlO2, indicating that the traditional focus on valence electrons may not capture these properties simultaneously. The application of Cu hybrid pseudopotentials also shows good performance for CuGaO2 and CuInO2, although the lack of experimental data limits comprehensive comparisons.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Engineering, Electrical & Electronic
Jaffer Saddique, Mudasser Husain, Nasir Rahman, Rajwali Khan, Rajwali Khan, Anwar Iqbal, Mohammad Sohail, Shaukat Ali Khattak, Saima Naz Khan, Abid Ali Khan, Ali H. Reshak, Aurangzeb Khan
Summary: This work presents a detailed computational research on the structural, elastic, electronic, and optical properties of Perovskite-type barium-based MBaF3 (M = Ga and In) compounds. The compounds are found to be stable, ductile, mechanically stable, and possess insulating nature of band structures with direct wide energy band gaps. The optical properties show high absorption and conduction at high energy ranges, making them suitable for high-frequency UV device applications.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
V. V. Romaka, G. Rogl, G. Binder, H. Michor, J. Bursik, A. Grytsiv, G. Giester, P. Rogl
Summary: Phase relations and physical properties of Sc-rich compounds in Sc-T-Ga ternary systems have been investigated, revealing the existence of various binary phases and ternary compounds.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Inorganic & Nuclear
Fajar Inggit Pambudi, Amarilis Aliefa, Lita Priandani
Summary: In this study, the effect of Al3+ and Ga3+ ions in a bimetallic metal-organic framework (MOF) of MIL-53 was investigated using quantum mechanics. It was found that the ratio of Al3+ to Ga3+ can modulate the structure and electronic properties of MIL-53, resulting in fine-tuning of the band gap energy. Adsorption experiments also revealed the higher Bronsted acidity of MIL-53(Al/Ga) compared to other configurations.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Gregory Morrison, Lakshani W. Masachchi, Hunter B. Tisdale, Tieyan Chang, Virginia G. Jones, K. Pilar Zamorano, Logan S. Breton, Mark D. Smith, Yu-Sheng Chen, Hans-Conrad zur Loye
Summary: Single crystals of A(3)MF(6) (A = Rb, Cs; M = Al, Ga) were grown from mixed alkali chloride/fluoride fluxes in sealed silver tubes. Multiple polymorphs were observed at room temperature for Cs3AlF6 and Cs3GaF6, while only one polymorph was observed for the Rb-containing compositions. High temperature behavior of A(3)MF(6) was studied using simultaneous TGA/DSC and high temperature SCXRD/PXRD, revealing structure transitions to the cubic structure type, c-A(3)MF(6), for all four compositions.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Daniela Vitzthum, Ingo Widmann, Daniel S. Wimmer, Klaus Wurst, Bastian Joachim-Mrosko, Hubert Huppertz
Summary: Isotypic trielborates c-Al5B12O25(OH), c-Al1.7Ga3.3B12O25(OH), and c-Ga4InB12O25(OH) were synthesized under high-pressure/high-temperature conditions and exhibit disordered cubic structures composed of MO6 octahedra and BO4 tetrahedra. Raman and IR spectroscopic data confirm the composition of these compounds, with the presence of hydroxyl groups confirmed by IR spectroscopy.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Muhammad Usman Ghani, M. Sagir, A. Dahshan, M. B. Tahir, Adnan Khalil
Summary: This study tests the structural, electronic, and optical properties of scandium-based oxide perovskite Sc-PTM-O3 materials (with PTM = Al, Ga, In, TI). The results show that these materials have good performance in absorbing UV light and narrow band gaps, potentially useful in optoelectronics.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Danish Abdullah, Dinesh C. Gupta
Summary: Density functional theory computations were used to explain the structural stability, optoelectronic, and magnetic characteristics of K2NaMI6 (M = Mn, Co, and Ni) halide double perovskites. The exchange-correlation potential, the only unidentified parameter in the state-of-the-art formulism, was estimated using the prominent generalized gradient approximation and integration of the mBJ potential. The results showed that these double perovskites have a reliable cubic structure with Fm3m symmetry, exhibit half-metallic nature, and possess magnetic properties, making them potentially useful in spintronic technology.
SCIENTIFIC REPORTS
(2023)
Article
Physics, Condensed Matter
Nzar Rauf Abdullah, Botan Jawdat Abdullah, Vidar Gudmundsson
Summary: The study reveals the fascinating electronic and optical properties of metallic nitride monolayers, with optical band gap varying depending on bond type and orbital contribution. The anisotropic optical properties and potential optoelectronic device applications of MN monolayers are highlighted.
SOLID STATE COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Elias C. J. Giesselmann, Stefan Engel, Weronika Kostusiak, Yuemei Zhang, Petra Herbeck-Engel, Guido Kickelbick, Oliver Janka
Summary: The cubic Laves-phase aluminides REAl2 with RE = Sc, Y, La, Yb and Lu were synthesized using different methods and characterized. They all have the MgCu2 type structure and crystallize in the cubic crystal system with space group Fd3m. Spectroscopic techniques such as Raman and NMR were employed to investigate their properties. The results reveal that these aluminides exhibit only one signal in both Raman and NMR spectra due to the crystal structure. DFT calculations were performed to analyze the charge transfer and bonding situation in these compounds.
DALTON TRANSACTIONS
(2023)
Article
Physics, Multidisciplinary
O. R. Jolayemi, M. I. Babalola
Summary: This study investigates the structural, electronic, mechanical, optical, vibrational, and thermoelectric properties of VPdM (M = Ga and In) half-Heusler alloys using first-principles calculations based on density functional theory. The results show that these compounds are direct band gap semiconductors. The compounds are found to be mechanically stable, with VPdGa exhibiting higher resistance to linear and shear deformation compared to VPdIn. Both alloys are shown to be dynamically stable. Seebeck coefficient, power factor, and electrical conductivity are used to characterize the transport properties. Hole doping is found to enhance the thermoelectric performance of VPdGa and VPdIn compounds.
EUROPEAN PHYSICAL JOURNAL PLUS
(2023)
Article
Chemistry, Inorganic & Nuclear
Jian Wang, Bryan Owens-Baird, Kirill Kovnir
Summary: Three new antimonide Zintl phases, RbGaSb2, CsGaSb2, and CsInSb2, show varied crystal structures and semiconductor properties with low thermal conductivity. These compounds are rare examples of n-type pnictide Zintl phases and are potential candidates for applications in electronic devices.
INORGANIC CHEMISTRY
(2022)
Article
Physics, Applied
Johannes Feldl, Martin Feneberg, Alexandra Papadogianni, Jonas Laehnemann, Takahiro Nagata, Oliver Bierwagen, Ruediger Goldhahn, Manfred Ramsteiner
Summary: The influence of Ga incorporation into cubic In2O3 on the electronic and vibrational properties is discussed for (In1-x,Ga-x)(2)O-3 alloy films. The absorption onset and fundamental bandgap exhibit a blueshift with increasing Ga content, as determined by spectroscopic ellipsometry and hard x-ray photoelectron spectroscopy. The dependence of the absorption onset and effective electron mass on electron concentration is derived from the infrared dielectric functions, while the influence of alloying on phonon modes is analyzed based on Raman spectroscopic measurements.
APPLIED PHYSICS LETTERS
(2021)
