Article
Chemistry, Inorganic & Nuclear
Altaf Ur Rahman, Muhammad Aurangzeb, Rashid Khan, Qingmin Zhang, Alaa Dahshan
Summary: By using first-principles calculations, the electronic and thermoelectric properties of perovskites and double perovskite under different strain conditions were studied, revealing that the double perovskite Ca2ZrTiO6 exhibited improved thermoelectric properties under certain strains.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Physics, Condensed Matter
Saif M. H. Qaid, Hudabia Murtaza, Qurat ul Ain, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed, Muath Alkadi, Junaid Munir
Summary: The present work theoretically studies the physical characteristics of Rb2XRhF6 (X = Li, Ag), revealing their potential applications in devices such as lasers and UV-protecting devices.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Engineering, Electrical & Electronic
Moeen Ud Din, Quratul Ain, Masood Yousaf, Junaid Munir
Summary: The properties of double perovskites Rb2TlInX6 (X = Cl, I) have been simulated using density functional theory, including their structural, elastic, electronic, optical and thermal properties. These compounds exhibit semiconductor nature and have potential applications in thermoelectric devices.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Physics, Multidisciplinary
Ayesha Ejaz, Ghulam M. Mustafa, Muhammad Amin, N. A. Noor, Hamid Ullah, R. Neffati
Summary: In this study, the structural, optical, electronic, and transport features of Rb2InGaX6 (X = Cl, Br, I) materials were investigated using first-principles computation. The results show that these materials have high stability and absorption capacity, making them highly promising for thermoelectric and optoelectronic device fabrication.
Article
Materials Science, Multidisciplinary
Sadia Khawar, M. Qadeer Afzal, Mudasser Husain, Nourreddine Sfina, Hind Albalawi, Muhammad Azhar Naeem, Nasir Rahman, Mongi Amami, Rajwali Khan, Mohammad Sohail, Aurangzeb Khan
Summary: This study investigates the structural, electronic, optical, and magnetic properties of a scintillating double perovskite halide (Cs2LiCeCl6) using the full-potential linearized augmented plane wave (FP-LAPW) method in the framework of density functional theory (DFT). The compound exhibits half-metallic behavior, spin polarization, and high optical conductivity, making it suitable for high-frequency ultraviolet devices and particle detection.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
Fatima Aslam, Hamid Ullah, M. Hassan
Summary: The study of non-toxic double perovskites halides, particularly Cs2InBiX6 (X = Cl, Br, I), using density-functional theory has revealed their outstanding tunable optoelectronic properties, with band gap tuning from visible to infrared energy by changing anions and maximum absorption in the ultraviolet range. The calculated thermoelectric and optical parameters suggest that Cs2InBiX6 (X = Cl, Br, I) is suitable for applications in energy conversion and solar absorbing devices.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2021)
Article
Environmental Sciences
Jagdish Nehra, Mukesh Kilak, Rishi Kumar Singhal
Summary: Through first-principles calculations based on density functional theory (DFT), we have investigated the structural, electronic, and optical properties of the lead-free and non-toxic tin-based halide perovskite CsSnI3. Our results show that the optical and electronic properties of CsSnI3 can be tuned by selecting proper surface termination. CsSnI3 with CsI termination exhibits better photovoltaic characteristics. This study highlights the importance of CsSnI3 in the development of eco-friendly and efficient optoelectronic devices.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Physics, Condensed Matter
A. K. Himanshu, Sujit Kumar, Urmimala Dey, Rajyavardhan Ray
Summary: This study reports the crystal structure, optical response, and electronic properties of synthesized Ba2ScTaO6, which show a large electronic bandgap and multiple exciton modes. The material is promising for applications such as photocatalysts.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Subhendu Das, Manish Debbarma, Surya Chattopadhyaya
Summary: First-principle investigations on rock-salt Ba2GdSbO6 (BGSO) double perovskite reveal close proximity between calculated and experimental lattice constants. BGSO is a mechanically stable, highly rigid, elastically anisotropic and brittle crystal with a high melting temperature. Its spin-polarized band structures predict it to be an indirect band-gap semiconductor with partially filled 4f and 5d states of Gd, leading to strong ferromagnetism and suitability for magnetic data storage. The positive Seebeck coefficient implies holes as the majority carriers in BGSO, making it a promising thermoelectric material with a large electronic figure-of-merit.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Dohyung Kim, Yongtao Liu, Anton Ievlev, Kate Higgins, Olga S. Ovchinnikova, Jae Sung Yun, Jan Seidel, Sergei Kalinin, Mahshid Ahmadi
Summary: This study investigates the hysteretic behavior in (FAPbI(3))(0.85)(MAPbBr(3))(0.15) perovskite devices and reveals pronounced charge dynamics hysteresis in the off-field. Under illumination, transient and hysteretic behaviors are significantly reduced, with the hysteretic behavior strongly associated with the accumulation of Br- ions at the interfaces.
Article
Optics
A. Rachedi, R. Baghdad, A. Nacef
Summary: This paper investigated the properties of the double perovskite Ba2NiWO6 using density function theory implemented in Wien2k code. The cubic structure in the antiferromagnetic configuration was found to be more stable, with magnetic moments mainly from Ni-3d electron states and an energy band gap of 2.48 eV. The thermodynamic properties predicted were deemed important for the synthesis of such materials.
Article
Physics, Multidisciplinary
E. Maskar, A. Fakhim Lamrani, M. Belaiche, A. Es-Smairi, A. Laref, M. Prasad, J. Sivakumar, D. P. Rai
Summary: In this study, the mechanical stability and optical properties of transparent conducting halide perovskite materials were investigated using first-principles calculations. The results suggest that these materials have potential applications in photovoltaics and optoelectronic devices.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Chemistry, Physical
Hong Chen, Cai-Rong Zhang, Zi-Jiang Liu, Ji-Jun Gong, Mei-Ling Zhang, You-Zhi Wu, Yu-Hong Chen, Hong-Shan Chen
Summary: Introducing Rb-dopant in Cs2AgBiBr6 double perovskite stabilizes the material, changes its band gap properties, amplifies optical absorptions, and alters electron and hole effective masses.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Lun Jin, Danrui Ni, Xin Gui, Daniel B. Straus, Qiang Zhang, Robert J. Cava
Summary: We report two solid solutions based on the magnetic ion doping of the double perovskite oxide Sr2GaSbO6: Sr2Ga1-xCrxSbO6 (0.1 <= x <= 0.4) and Sr2Ga1-xFexSbO6 (0.1 <= x <= 0.4). The Cr- and Fe-doped phases exhibit dominant antiferromagnetic coupling among the dopant magnetic moments and decreasing band gaps with increasing substitution level.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Physical
Said Al Azar, Ibrahim Al-Zoubi, Ahmad A. Mousa, Riad S. Masharfe, Emad K. Jaradat
Summary: In this study, the structural, electronic, optical, and thermoelectric characteristics of crystalline oxides-perovskites BaTMO3 were investigated using the all-electron full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Both BaZrO3 and BaHfO3 exhibited insulator behavior with a wide indirect band gap energy. The optical properties and thermoelectric potentials of these materials were also analyzed and discussed.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)