Review
Chemistry, Multidisciplinary
He Zhu, Junjie Ma, Pengwei Li, Shuangquan Zang, Yiqiang Zhang, Yanlin Song
Summary: This review summarizes the structural characteristics of low-dimensional (LD) Sn-based perovskites and discusses the impact of diverse organic spacer cations on their structure, properties, and solar cell performance. It also provides a comprehensive understanding of the widespread crystallization kinetics responsible for the improved film properties of LD Sn-based perovskites, offering opportunities for various solar cell applications. In addition, the review identifies the current challenges and future research prospects for efficient and stable LD Sn-based perovskite solar cells.
Article
Chemistry, Inorganic & Nuclear
Mi-Hee Jung
Summary: The incorporation of 3-(aminomethyl)pyridinium (3API2) cation into FA(Pb0.5Sn0.5)I3 perovskite leads to the development of 2D Dion-Jacobson-phase perovskites with low band gaps and high-quality films, which improve the performance of perovskite solar cells.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Meng-Nan Zhu, Bo-Wen Zhang, Min-Rui Gao, Peng-Fei Sui, Chenyu Xu, Lu Gong, Hongbo Zeng, Karthik Shankar, Steven Bergens, Jing-Li Luo
Summary: This study reveals that the reconstructed BaBiO3 perovskite can facilitate CO2-to-formate conversion through cooperative catalysis between A (Ba) and B (Bi) site elements. The electrochemical reduction triggers atom rearrangement and generates efficient Bi metallene, while the release of Ba2+ promotes CO2 adsorption and conversion.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Engineering, Electrical & Electronic
Asif Ali, Amir Salam, Amir Khesro, Muhammad Naeem Khan
Summary: Lead-free Bi(M2/3Nb1/3)O-3 (M = Mg, Zn, Ni) ceramics were successfully prepared and their structure, microstructure, and dielectric properties were investigated. The samples showed differences in crystal structure, microstructure, and dielectric properties, with Bi(Zn2/3Nb1/3)O-3 exhibiting good temperature stability.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Feten Hleli, Nicolas Mercier, Maroua Ben Haj Salah, Magali Allain, Nabil Zouari, Florian Massuyeau, Romain Gautier
Summary: Solid solutions of (Cn (1-x )Cn & PRIME; (x) )(2)PbX4 and (Cn)(2)Pb(Br1-x Cl (x) )(4) are prepared in the molten state, exhibiting tuned emission properties and modification of emission properties through the visible region.
INORGANIC CHEMISTRY
(2023)
Article
Physics, Multidisciplinary
Mohammad Reda Kabli, Jalil Ur Rehman, M. Bilal Tahir, Muhammad Usman, Arshid Mahmood Ali, Khurram Shahzad
Summary: A theoretical study was conducted on the electronic, optical, and structural properties of sodium-based cubic fluoro-perovskite NaXF3 compounds, revealing stable cubic structures and distinctive electronic band structures. NaZnF3 was found to be a semiconductor, while NaCaF3, NaMgF3, and NaSrF3 exhibited insulating behavior. The wide energy transparency of the hypothetical dielectric function suggests potential applications in optoelectronics for absorbing ultraviolet light.
Article
Physics, Condensed Matter
Jalil Ur Rehman, Muhammad Usman, M. Bilal Tahir, Abid Hussain, M. Awais Rehman, Naseeb Ahmad, Hussein Alrobei, Khurram Shahzad, Arshid Mahmood Ali, Shabbir Muhammad
Summary: The theoretical study investigates the properties of sodium-based cubic fluoro-perovskite NaXF3 (where X = Sr, Zn) using density functional theory (DFT) and finds that both compounds are stable with cubic structure. NaSrF3 has a direct band gap, while NaZnF3 has an indirect band gap. Both materials are insulators at 0 K and semiconductors at high temperatures, with a broad energy transparency range.
SOLID STATE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Zhengli Lu, Xin Xu, Yujia Gao, Zhenyuan Wu, Ang Li, Zhenye Zhan, Yating Qu, Yating Cai, Xi Huang, Jiawei Huang, Zheyu Zhang, Tian Luo, Lin Peng, Pengyi Liu, Tingting Shi, Weiguang Xie
Summary: Compared with traditional RP and DJ phase two-dimensional perovskites, ACI-phase perovskite solar cells achieved higher power conversion efficiency and have different electronic structures and band gap tuning.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
De-Xuan Liu, Kai-Ping Xie, Wei-Xiong Zhang, Ming-Hua Zeng, Xiao-Ming Chen
Summary: A study presented four new 3D SCN--bridged molecular double perovskites, with frameworks exhibiting a high structural distortion and relatively strong structural rigidity.
Article
Materials Science, Multidisciplinary
Jing Kong, Alicia Manjon-Sanz, Jue Liu, Frederick Marlton, Tsz Wing Lo, Dangyuan Lei, Mads Ry Vogel Jorgensen, Abhijit Pramanick
Summary: We demonstrate that the oxygen octahedral tilt (R) and polarization (P) in the A3B2O7 Ruddlesden-Popper hybrid improper ferroelectric (Ca, Sr)3Ti2O7 follows a 2D Ising class scaling behavior near the para-to-ferroelectric transition temperature (Tc), contrary to the conventional mean-field Landau-type behavior. Additionally, we observe that P undergoes a transition from 2D Ising to 3D mean-field critical behavior at a temperature Td < Tc, which is driven by enhanced interlayer dipolar correlations arising from the increase in ferroelectrically active B-site centered dipoles.
Article
Chemistry, Inorganic & Nuclear
Hang Ruan, Zhongnan Guo, Jiawei Lin, Kunjie Liu, Lingling Guo, Xin Chen, Jing Zhao, Quanlin Liu, Wenxia Yuan
Summary: The study reports the synthesis of three new Pb-free hybrid-layered-double perovskites and analyzes their optoelectronic properties, providing a new approach for the development of this type of semiconductor materials.
INORGANIC CHEMISTRY
(2021)
Article
Physics, Multidisciplinary
Sajid Khan, Abdelaziz Gassoumi, Altaf Ur Rahman, Farhat Ullah, Rashid Ahmad, Nasir Mehmood, M. Abdul, Abdul Hakim Shah
Summary: This study investigates the structural, electronic, optical, and thermoelectric properties of perovskite TlXF3 (X: Zn, Sr) crystal structure using first-principles calculations. The compounds were found to be structurally and thermodynamically stable in the cubic phase. The electronic bandgaps of TlSrF3 and TlZnF3 were determined using different methods. The results show that TlXF3 has promising potential for electronic, thermoelectric, and optoelectronic devices.
Article
Chemistry, Physical
Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Xudong Yang, Jun Huang, Rongkun Zheng
Summary: Oxygen ingression has been shown to decrease the carrier lifetime of Sn-based perovskites, but the mechanism behind this is unknown. First-principles calculations reveal that oxygen forms substitutional O-I by combining with native I vacancies (V-I), significantly increasing the recombination rate of V-I. This explains the sharp decline of carrier lifetime in perovskites exposed to air. These insights offer a way to improve device performance in Sn-based perovskite optoelectronics operating in ambient air through anion engineering.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Xudong Yang, Jun Huang, Rongkun Zheng
Summary: Oxygen ingression has been shown to decrease the carrier lifetime of Sn-based perovskites, and our calculations reveal that oxygen tends to form substitutional OI, which remarkably increases the recombination rate of native I vacancies (VI). This explains the observed decline of carrier lifetime in perovskites exposed to air. The enhanced carrier recombination is due to a smaller electron capture barrier of OI, resulting from lattice strengthening and suppressed structural relaxation upon electron capture. These insights offer a route to improve device performance in Sn-based perovskite optoelectronics operating in ambient air.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Yulong Li, Wei Lin, Xuewen Li, Hua Ouyang
Summary: The effect of zinc on the microstructure, melting characteristics and mechanical properties of Sn-Bi-based lead-free solder was studied. The results show that zinc addition changes the microstructure of the solder, and also affects the melting temperature and mechanical properties.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Chemistry, Multidisciplinary
Mao-Hua Du, Jiaqiang Yan, Valentino R. Cooper, Markus Eisenbach
Summary: This study investigates the defect formation and dopant incorporation in MnBi(2)Te(4) and MnBi(4)Te(7) through systematic density functional theory calculations, revealing that internal heterostructure induces large-size-mismatched antisite defects and substitutional dopants. Te-rich growth conditions can reduce bulk free electron density, while Na doping is proposed as an effective way to pin the Fermi level for observing surface quantum transport. The findings suggest strategies for defect engineering and doping in MnBi(2)Te(4), MnBi(4)Te(7), and related magnetic topological insulators.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Bo Jiang, Craig A. Bridges, Raymond R. Unocic, Krishna Chaitanya Pitike, Valentino R. Cooper, Yuanpeng Zhang, De-Ye Lin, Katharine Page
Summary: High-entropy oxides (HEOs) are of great interest in various fields due to their potential in tailoring and combining materials functionalities. This study reports the investigation of local structures of pyrochlore HEOs with five M-site cations, revealing different levels of randomness in the M-site order. Computational and experimental analysis in this work provides insights into the control of local order/disorder motifs in HEOs for future material designs.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Valentino R. Cooper, Jaron T. Krogel, Kelling J. Donald
Summary: The study examines the chemical bonding, stabilities, and general utility of the van der Waals density functional with C09 exchange (vdW-DF-C09) in predicting or describing the energetics and structural preferences of mercury dihalides. It is shown that qualitative and quantitative patterns in the bonding of the mercury dihalide solids are well reproduced with vdW-DF-C09 for the full series of HgX2 systems.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Inorganic & Nuclear
Thomas F. Malkowski, Robert L. Sacci, Rebecca D. McAuliffe, Shree Ram Acharya, Valentino R. Cooper, Nancy J. Dudney, Gabriel M. Veith
Summary: The study investigates the impact of order of addition and lithium precursor decomposition temperature on synthesizing perovskite lithium lanthanum titanium oxide (LLTO) and its grain boundary conductivity. Different chemical routes lead to variations in crystal structure and properties of LLTO, suggesting that XRD is insufficient for full characterization. Controlling precursor choice and addition order can decrease synthesis time and increase LLTO yield, with cation ordering affecting lithium retention and ion resistance.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Kazutaka Ikeda, Fumika Fujisaki, Toshiya Otomo, Hidetoshi Ohshita, Takashi Honda, Toru Kawamata, Hiroshi Arima, Kazumasa Sugiyama, Hitoshi Abe, Hyunjeong Kim, Kouji Sakaki, Yumiko Nakamura, Akihiko Machida, Toyoto Sato, Shigeyuki Takagi, Shin-ichi Orimo
Summary: The study revealed the mechanism of catalyzing Al-Ti alloy in NaAlH4 with TiCl3, indicating that Al was partially substituted by Ti during the first desorption process, leading to the formation of highly dispersed nanosized Al-Ti alloy.
APPLIED SCIENCES-BASEL
(2021)
Article
Materials Science, Multidisciplinary
Tom Ichibha, Allison L. Dzubak, Jaron T. Krogel, Valentino R. Cooper, Fernando A. Reboredo
Summary: The compound CrI3 shows low-dimensional, long-range magnetic ordering from few layers to single layers, which is defined by a combination of short-range intralayer and long-range interlayer interactions. The fixed-node diffusion Monte Carlo method has been used to accurately predict the experimental interlayer separation distance and interlayer binding energy of CrI3. This study benchmarks the accuracy of several density-functional theory exchange-correlation approximations using the FNDMC results.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Chemistry, Physical
Krishna Chaitanya Pitike, Antonio Macias, Markus Eisenbach, Craig A. Bridges, Valentino R. Cooper
Summary: High entropy ceramics offer great flexibility for tailoring physical properties. This study focuses on the formation feasibility and properties of high entropy pyrochlore oxides. Through theoretical calculations and experimental synthesis, high purity high entropy pyrochlore oxides were obtained, providing guidance for the experimental synthesis of novel multicomponent ceramics.
CHEMISTRY OF MATERIALS
(2022)
Biographical-Item
Materials Science, Multidisciplinary
Clinique Brundidge, Valentino R. Cooper
Article
Nanoscience & Nanotechnology
Yogesh Sharma, Min-Cheol Lee, Krishna Chaitanya Pitike, Karuna K. Mishra, Qiang Zheng, Xiang Gao, Brianna L. Musico, Alessandro R. Mazza, Ram S. Katiyar, Veerle Keppens, Matthew Brahlek, Dmitry A. Yarotski, Rohit P. Prasankumar, Aiping Chen, Valentino R. Cooper, T. Zac Ward
Summary: This study demonstrates the stabilization of relaxor ferroelectric materials that do not rely on a single narrow phase transition region at the strong limit of compositional complexity in perovskite structure. Ba(5B)O films, synthesized using entropy-assisted synthesis methods, exhibit high levels of configurational disorder that influence dielectric relaxation, phase transitions, nanopolar domain formation, and Curie temperature. The ability to stabilize these highly disordered single-phase perovskites offers possibilities for designing high-performance relaxor ferroelectric materials.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Xun Li, Seung-Hwan Do, Jiaqiang Yan, Michael A. McGuire, Garrett E. Granroth, Sai Mu, Tom Berlijn, Valentino R. Cooper, Andrew D. Christianson, Lucas Lindsay
Summary: Phonon-derived behaviors play an important role in indicating novel phenomena in transition metal trihalides. This study explores the vibrational properties of the ferromagnetic honeycomb lattice material CrCl3 and introduces an efficient dynamic method for understanding phonon behaviors in various materials. The findings provide insights into spin-lattice couplings and open new avenues for studying phonons in layered magnets.
Article
Chemistry, Physical
Ryuhei Sato, Kazuto Akagi, Shigeyuki Takagi, Kartik Sau, Kazuaki Kisu, Hao Li, Shin-ichi Orimo
Summary: Topological data analysis based on persistent homology is applied to the molecular dynamics simulation of the AgI a-phase to analyze the ion migration mechanism effectively. The persistence diagrams of a-AgI record the shape and size of the ring structures in the atomic configurations, clearly showing the emergence of four-membered rings formed by two Ag and two I ions at high temperatures, which are common structures during the Ag ion migration. The potential energy change due to the deformation of the four-membered ring agrees well with the activation energy calculated from the conductivity Arrhenius plot, and the concerted motion of two Ag ions via the four-membered ring is successfully extracted from molecular dynamics simulations, providing new insight into the specific mechanism of the concerted motion.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Duncan H. Moseley, Rinkle Juneja, Luke L. Daemen, Ilya Sergueev, Rene Steinbruegge, Olaf Leupold, Yongqiang Cheng, Valentino R. Cooper, Lucas Lindsay, Michelle K. Kidder, Michael E. Manley, Raphael P. Hermann
Summary: This study investigates the lattice dynamics and vibrational properties of alpha-Sb2O4 and beta-Sb2O4 compounds. It suggests that the alpha phase is more stable due to nonstoichiometric proportions of Sb-III and Sb-V.
INORGANIC CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Yuguang Pu, Duncan Moseley, Zhen He, Krishna Chaitanya Pitike, Michael E. Manley, Jiaqiang Yan, Valentino R. Cooper, Valerie Mitchell, Vanessa K. Peterson, Bernt Johannessen, Raphael P. Hermann, Peng Cao
Summary: Researchers have developed a bottom-up method for synthesizing rocksalt high-entropy oxides (HEOs) containing Mn and Fe. They investigated the crystal structure and random cation-site occupancy of FeO-HEO, showing improved structural robustness and the viability of an oxygen sublattice as a buffer layer. Compositional analysis revealed the valence and spin state of the iron species, and the antiferromagnetic order of FeO-HEO below a transition temperature around 218 K was reported, along with predictions for the phase stability conditions of Mn and Fe-containing HEOs.
Article
Physics, Multidisciplinary
Yoshinori Ohmasa, Shigeyuki Takagi, Kento Toshima, Kaito Yokoyama, Wataru Endo, Shin-ichi Orimo, Hiroyuki Saitoh, Takeshi Yamada, Yukinobu Kawakita, Kazutaka Ikeda, Toshiya Otomo, Hiroshi Akiba, Osamu Yamamuro
Summary: The structures and dynamics of Li(5)MoH(11) and Li6NbH11, including the dynamics of hydrogen atoms, were investigated using QENS and neutron powder diffraction. It was found that there is a wide relaxation time distribution for the hydrogen atoms, which is influenced by the positional disorder of surrounding ions and the deformation of MH9 anions.
PHYSICAL REVIEW RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
David S. Parker, Li Yin, German D. Samolyuk, Liurukara D. Sanjeewa, Xiaoping Wang, Valentino R. Cooper, Yaohua Liu, Sergey Bud'ko, Athena S. Sefat
Summary: This study presents a detailed theoretical and experimental investigation of vanadium monotelluride VTe. The material exhibits a complex hierarchy of magnetic interactions and energy scales, with an antiferromagnetic ground state and insulating character. The research also explores the effects of off-stoichiometry on energetics and provides a structural explanation for the formation of defect structures in VTe and other NiAs-structure materials.
