Article
Optics
Hongtao Shen, Jiang Wu, Tianhang Tang, Qilin Song, Zhengxin Chen, Yang Ling
Summary: This work investigates the doping of ultra-wide band gap perovskite material Ba2K2Te2O9. By doping with B, C, and N elements at suitable oxygen doping sites, the forbidden bandwidth of the crystal system is reduced to different degrees, leading to a good red-shift phenomenon and an extended light absorption range. This doping crystal system shows potential for application in photovoltaic materials.
Article
Materials Science, Multidisciplinary
M. N. H. Liton, M. A. Helal, A. K. M. Farid Ul Islam, M. Kamruzzamana, M. S. I. Sarker, M. K. R. Khan
Summary: In this study, the properties of BaTi2O5 including structure, elasticity, electronic, photocatalytic and optical properties were investigated using density functional theory (DFT). It was found that BaTi2O5 has high hardness, good ductility, strong anisotropy, and moderate machinability and toughness. The electronic structure analysis showed an indirect bandgap of 1.91 eV (GGA) and 3.69 eV (HSE03). BaTi2O5 was also found suitable for water splitting and pollutant degradation. Optical properties confirmed the directional variation and the transparency data indicated its potential as a window material. This research will contribute to the development of high-performance optoelectronic devices and experimental investigations.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Physics, Multidisciplinary
Tianyu Tang, Deyuan Hu, Xianhao Zhao, Li Li, Yanlin Tang
Summary: The basic physical properties of Cs2TlSbX6 (X = Cl, Br, I) were studied using first principle calculation. The results show that these materials are structurally stable, ductile, and suitable for flexible or wearable devices. They also exhibit direct bandgaps within the recommended range for semiconductors with photoelectric applications. Compared to other widely used perovskite materials, Cs2TlSbX6 (X = Cl, Br, I) materials have smaller effective masses, benefiting carrier transport and improving the performance of optoelectronic devices. Additionally, their optical properties suggest a promising application in solar cells and other optoelectronic devices.
Article
Nanoscience & Nanotechnology
Yun Wang, Oscar J. Allen, Jian Kang
Summary: With increasing energy demands, nanoscale group VA monolayers have been proven to be promising passivator candidates, despite limitations in their commercial applications due to defect formation and instability.
ACS APPLIED NANO MATERIALS
(2023)
Article
Energy & Fuels
Tianyu Tang, Yanlin Tang
Summary: A series of novel cobalt-based perovskite materials were studied using density functional theory first-principles calculation. The stability of the cubic perovskite structure was demonstrated by tolerance factors, Born-Huang stability criteria, and formation energies. Elastic constant analysis showed that fluoride perovskites are ductile and ionic compounds, while chloride perovskites are brittle and covalent. All the perovskites were found to be direct semiconductors with varying band gaps. Despite a limited range of available photons, the materials still exhibited broad absorption spectra compared to solar AM1.5 irradiance. Considering their physical properties, these perovskites have great potential for further experimental research. Among them, K2InCoF6 is considered the most promising candidate for solar materials due to its proper band gap value and high light absorption.
Article
Energy & Fuels
Tianyu Tang, Yanlin Tang
Summary: A series of novel cobalt-based perovskite materials were studied using density functional theory calculations. The materials exhibited stable cubic perovskite structures and direct semiconducting properties with broad absorption spectra. Among them, K2InCoF6 was considered as the most promising candidate for solar materials.
Article
Materials Science, Ceramics
Kejia Yuan, Hanwen Zhang, Qiang Gu, Tianqi Xiao, Zhiyan Li, Winnie Kwai Wong-Ng, Wei Zhou, Chao Wang, Shouyu Wang, Weifang Liu
Summary: We systematically investigated the optical and magnetic properties of Ru-doped hybrid improper perovskite Ca3Mn2O7. Ru doping enhanced the ferromagnetism of Ca3Mn2O7 and quasi-2D antiferromagnetic fluctuation effect was observed in certain doped samples. The optical bandgaps of the doped samples were reduced and distortion of the Mn-O bonds was observed. The Ru-doped materials with the coexistence of ferromagnetic and antiferromagnetic orderings are expected to be excellent candidates for magnetoelectric devices.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Optics
Wenchao Liang, Ting Li, Chunchun Zhu, Liandong Guo
Summary: Emissive Cs4PbBr6/CsPbBr3 perovskite composites with green emission have been synthesized by a simple method, and the green emission is attributed to both the composite and energy transfer. The composites show excellent stability after 60 days of storage in ambient environment.
Article
Chemistry, Multidisciplinary
Muhammad Saeed, Izaz Ul Haq, Awais Siddique Saleemi, Shafiq Ur Rehman, Bakhtiar Ul Haq, Aijaz Rasool Chaudhry, Imad Khan
Summary: Cesium halide double-perovskites show promising potential for optoelectronic devices, with favorable structural and electronic properties. Further research is being conducted to explore their thermoelectric and mechanical behaviors.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
Md Shafiqul Islam, Shuo Wang, Adelaide M. Nolan, Yifei Mo
Summary: Solid ceramic proton conductors based on perovskite oxide materials are crucial for hydrogen-based energy devices. First-principles computation reveals that perovskites with B-site cations of lower oxidation state and smaller ionic radii exhibit lower barrier proton migration, while double perovskites with certain B-cation combinations can achieve high proton incorporation and fast proton diffusion simultaneously.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Weiqi Huang, Xu Zhang, Yanqiang Li, Yang Zhou, Xin Chen, Xiaoqi Li, Fafa Wu, Maochun Hong, Junhua Luo, Sangen Zhao
Summary: This study reports a new type of organic-inorganic hybrid halide perovskite crystal with high birefringence. Compared to all commercial birefringent crystals, this crystal exhibits higher birefringence. Additionally, first-principles calculations reveal the underlying reasons for its birefringent performance.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Multidisciplinary
Muhammad Shahzad, Rawaid Ali, Sikander Azam, Muhammad Khan, Hongying Hou, Ahmed Mohamed, Ahmed H. Ragab, Mohd Zahid Ansari
Summary: The present study investigated the electronic and optical properties of a newly synthesized orange-emitting afterglow phosphor, Eu: Mg2SnO4, using the FPLAPW method with the GGA + U approximation. The results showed that Eu: Mg2SnO4 exhibited a strong optical response in the visible region, making it a potential candidate for optoelectronic applications. Notably, the material demonstrated a promising band gap of 2 eV (620 nm) in the orange-emitting afterglow phosphor category while maintaining a 3D structure. These findings suggest that Eu: Mg2SnO4 has promising potential for use in various optoelectronic devices.
Article
Materials Science, Multidisciplinary
Ayash O. Alrashdi, Anila Asif, Mohammed M. Fadhali, Abu Bakar, A. Afaq, Jehan Alqahtani
Summary: In this research, the electronic, magnetic, and optical properties of the half Heusler alloy MnCrP were calculated and discussed using the DFT framework. The results suggest the suitability of this material for spintronic device fabrication as well as sensor applications and optoelectronic devices.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
Wanfu Shen, Yu Yu, Yufeng Huang, Guoteng Ma, Chengyuan Yao, Lidong Sun, Chunguang Hu
Summary: In this study, the broadband optical anisotropy of α-MoO3 crystal was systematically investigated using spectroscopic ellipsometry and reflectance difference spectroscopy. It was found that the linear dichroism of α-MoO3 is mainly induced by electronic transitions along the c-axis. Furthermore, the use of an external photonic cavity of SiO2 enhanced sensitivity to electronic transitions and achieved a high modulation ratio of optical anisotropy of 30. These results provide insights into the optical anisotropy of α-MoO3 and establish an effective metrological tool for studying other types of vdW crystals.
Article
Physics, Multidisciplinary
Kai Chen, Li Li, Xiangrong Chang, Chunfeng Hu, Qingguo Feng
Summary: The properties of thin films of the newly discovered MgSnN2 Pnma phase were investigated based on computational analysis. The band gaps of films with odd-numbered layers increased with depth, while those with even-numbered layers showed a reduction in band gaps. The change in band gaps was primarily influenced by the bonding relations within and between layers. Additionally, the absorption spectra demonstrated promising absorption peaks in the visible range. Controlling the thickness of MgSnN2 films holds potential for expanding their applications in energy harvesting, photocatalysis, electronics, and optoelectronic devices.
Article
Nanoscience & Nanotechnology
Jin Yu, Bingbing Zhang, Xiaodong Zhang, Ying Wang, Kui Wu, Ming-Hsien Lee
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Materials Science, Multidisciplinary
Longxing Chi, Ming-Hsien Lee, Ta-Ya Chu, Ye Tao
Summary: The excitonic effect in few-layer black phosphorus oxides is investigated, and it is found that the exciton binding energy can be controlled by the number of layers and the degree of oxidation. The oxidation also alters the excitation probability of excitons in few-layer black phosphorus.
Article
Chemistry, Physical
Ming-Hsien Lee, Jiayan Xu, Wenbo Xie
Summary: This study reveals the structure-reactivity relationship in H2 formation on VOx/gamma-Al2O3(100), uncovers reconstructed structures with low formation energies, and explains their impact on vital reaction steps. Moreover, it discovers that surface reconstruction can provide a low-barrier surface reaction channel for H2 formation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Condensed Matter
Yanyan Qian, Qun Jing, Haiming Duan, Ming-Hsien Lee, Haibin Cao
Summary: This study investigated the electronic structures and optical properties of XPO3F and X-3(PO4)(2) compounds using the first-principles method. The introduction of F atoms improves the properties, and different cations and anions contribute differently to birefringence.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Physics, Condensed Matter
Lu Li, Yanyan Qian, Xudong Leng, Xiuhua Cui, Haiming Duan, Ming-Hsieh Lee, Haibin Cao, Qun Jing
Summary: This study investigates the birefringence and electronic structures of antimony halides using first-principles method. The results show that the stereochemical activity of antimony cations decreases with the change in halogen type. The energy difference between cations and halogens determines the stereochemical activity, which plays a crucial role in birefringence.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Chemistry, Physical
Jiarong Lv, Yanyan Qun, Qun Jing, Xinmei Wang, Ming-Hsien Lee, Zhaohui Chen
Summary: By introducing La3+ and Cd2+, two phosphate NLO materials with large birefringence have been successfully synthesized. Among them, beta-Cd(PO3)(2) not only possesses the largest birefringence among the known phosphates, but also achieves a balance between deep-ultraviolet transparency and large birefringence.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Wenhao Liu, Ming-Hsien Lee, Ruixin Guo, Jiyong Yao
Summary: A noncentrosymmetric alkali metal borophosphate crystal material, KNBPO, has been obtained through spontaneous crystallization. It has a short UV cut-off edge, congruent melting characteristic, good thermal stability, and a moderate second harmonic generation response. The optical properties mainly originate from BO4 and PO4 units.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Juhe Liu, Ming-Hsien Lee, Chunxiao Li, Xianghe Meng, Jiyong Yao
Summary: In this paper, a revised structure determination of the known compound CsNbOB2O5 was performed, and the detailed characterization of its optical properties was reported for the first time. CsNbOB2O5 exhibits a wide band gap and a large second-harmonic-generation response, demonstrating type-I phase-matchable behavior. First-principles simulations reveal a high birefringence for this compound.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Mei Hu, Nuerbiye Tuerhong, Zhaohui Chen, Qun Jing, Ming-Hsien Lee
Summary: Enthusiasm for the exploration of nonlinear alkali metal borates remains high. In this study, two noncentrosymmetric borates, Li3B8O13Cl and Li3B8O13Br, were successfully obtained using a high-temperature solution method under vacuum conditions. The crystal structures of Li3B8O13X exhibit two independent alternately arranged three-dimensional B-O network structures. Performance measurements show that both materials have short ultraviolet cutoff edges. Theoretical calculation reveals that the BO3 units contribute to their large optical anisotropy with specific birefringence values at 1064 nm.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Wenhao Liu, Ming-Hsien Lee, Ruixin Guo, Jiyong Yao
Summary: Rare earth borates, including Rb7SrSc2B15O30 (I) and Rb7CaSc2B15O30 (II), have attracted attention as potential nonlinear optical materials due to their short UV cutoff edges and second-harmonic generation efficiency. The B5O10 group and ScO6 octahedron are speculated to contribute to their band gap and NLO characteristics. The discovery of I and II adds to the diversity of rare earth borates.
DALTON TRANSACTIONS
(2023)
Article
Materials Science, Multidisciplinary
Qun Jing, Menglin Zhu, Lu Li, Xu Ji, Haiming Duan, Henglei Chen, Ming-Hsien Lee
Summary: The paper introduces two new nonlinear optical materials, MZnPO4 (M = Rb, Cs), synthesized by cation substitution. These materials exhibit a honeycomb-like structure and show mild SHG responses with short absorption edges. The thermal properties, IR spectra, and theoretical calculations of the materials are also discussed.
Article
Chemistry, Multidisciplinary
Can Deng, Jialong Wang, Mei Hu, Xiuhua Cui, Haiming Duan, Peng Li, Ming-Hsien Lee
Summary: In this study, the electronic structures and optical properties of Pb3O2X2 (X = Cl, Br, I) compounds were investigated using the first principles method. The compounds were found to exhibit birefringence, with asymmetric stereochemical active lone pair electrons around the lead atoms. The contribution of halogen atoms and lead-oxygen polyhedra to birefringence was evaluated, and the reduction in band gap and birefringence due to spin-orbit coupling effect were observed.
Article
Chemistry, Multidisciplinary
Mengran Sun, Wenhao Xing, Ming-Hsien Lee, Jiyong Yao
Summary: A novel IR NLO oxytelluride Sr3Ge2O4Te3 was successfully designed and synthesized through a partial substitution strategy. Compared with the parent oxide, it exhibits improved performances, including a wide band gap, strong SHG response, and large optical anisotropy.
CHEMICAL COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Xiaodong Zhang, Dongxu Cao, Daqing Yang, Ying Wang, Kui Wu, Ming-Hsien Lee, Bingbing Zhang
Summary: With the development of laser technology, there is an urgent need to find nonlinear optical (NLO) crystals with optimal performance. This study identifies a new NLO-active unit and successfully synthesizes a new NLO crystal NaHC4O4•H2O through high-throughput screening.
ACS MATERIALS LETTERS
(2022)
Article
Chemistry, Inorganic & Nuclear
Kewang Zhang, Junben Huang, Zhikang Chen, Bei Zhang, Ming-Hsien Lee, Jun Zhang
Summary: The study on the optical properties of phosphohalides reveals that halogens play a significant role in modulating polarization anisotropy and influencing birefringence. By analyzing the contributions of microscopic groups, a general strategy for finding promising birefringent crystals is proposed in phosphohalide systems.
DALTON TRANSACTIONS
(2021)