Article
Chemistry, Physical
T. A. Taha, Shahid Mehmood, Zahid Ali, ShahRukh Khan, Salma Aman, Hafiz Muhammad Tahir Farid, S. V. Trukhanov, T. I. Zubar, D. I. Tishkevich, A. V. Trukhanov
Summary: This study uses density functional theory to investigate the structural, electronic, optical, thermoelectric, and magnetic properties of A(3)In(2)As(4) and A(5)In(2)As(6) (A = Eu and Sr) Zintl phase compounds in orthorhombic phases. The results show agreement between the calculated structural properties and experimental data. The magnetic properties indicate that Sr3In2As4 and Sr5In2As6 are non-magnetic, while Eu3In2As4 and Eu5In2As6 are antiferromagnetic. Electronic properties reveal that all compounds are narrow direct bandgap semiconductors with r and M symmetry. The compounds exhibit optical dynamics in the infrared region and can be used as shields for ultraviolet radiation and in optoelectronic devices. Additionally, their low thermal conductivity, high Seebeck coefficient, and power factor suggest their potential for thermoelectric applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Yu Pan, Feng-Ren Fan, Xiaochen Hong, Bin He, Congcong Le, Walter Schnelle, Yangkun He, Kazuki Imasato, Horst Borrmann, Christian Hess, Bernd Buechner, Yan Sun, Chenguang Fu, G. Jeffrey Snyder, Claudia Felser
Summary: This study focuses on investigating the contribution of Dirac bands to thermoelectric performance, and their ability to achieve large thermopower and low resistivity in novel semimetals.
ADVANCED MATERIALS
(2021)
Article
Materials Science, Coatings & Films
Grzegorz Sadowski, Rui Shu, Arnaud le Febvrier, Zhijia Han, Denis Music, Weishu Liu, Per Eklund
Summary: Mg3Bi2-based compounds have attracted great interest for thermoelectric applications near room temperature. Undoped p-type Mg3SbxBi2-x thin films were successfully synthesized using magnetron sputtering at a growth temperature of 200 ? on different substrates. The synthesized thin films exhibited a La2O3-type crystal structure and showed a semiconductive behavior. Increasing the Bi content was found to improve the electrical resistivity and power factor near room temperature. Thin films synthesized at low temperatures can open up novel possibilities for flexible devices on heat-sensitive substrates.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2023)
Article
Materials Science, Multidisciplinary
H. A. Alburaih, Salma Aman, Shahid Mehmood, Zahid Ali, Syeda Rabia Ejaz, Rabia Yasmin Khosa, Naseeb Ahmad, M. S. Al-Buriahi, Z. A. Alrowaili, Hafiz Muhammad Tahir Farid
Summary: In this study, the optoelectronic and thermoelectric properties of Zintl phase compounds were investigated using DFT. The compounds showed good structural properties and thermodynamic stability. The bandgap types varied according to the electronic characteristics and could be adjusted by replacing atoms. The optical properties suggested their potential use in optoelectronic devices. Among the compounds, SrIn2Sb2 exhibited superior thermoelectric performance, making it more suitable for thermoelectric applications.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Chemistry, Inorganic & Nuclear
Mumtaz Manzoor, Debidatta Behera, Ramesh Sharma, Muhammad Waqas Iqbal, S. K. Mukherjee, R. Khenata, S. Bin-Omran, Thamraa Alshahrani, E. El Shiekh, T. Ouahrani
Summary: In this study, the thermoelectric properties of strontium-based Zintl materials SrCd2Pn2 (Pn = P/As) were investigated using the full potential linearized augmented plane wave approach. The band structures revealed direct energy bandgaps of 1.58 eV and 1.15 eV for SrCd2P2 and SrCd2As2, respectively. The optical features of the compounds indicate their suitability for optoelectronics applications. The computed Seebeck coefficients and power factors illustrate the potential of these materials for use in solar and thermoelectric applications.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
Article
Physics, Applied
Grzegorz Sadowski, Yongbin Zhu, Rui Shu, Tao Feng, Arnaud le Febvrier, Denis Music, Weishu Liu, Per Eklund
Summary: In this study, Mg3Bi2 films with good thermoelectric properties were successfully synthesized at low temperatures, and the epitaxial growth relationship between Mg3Bi2 and the substrate was observed.
APPLIED PHYSICS LETTERS
(2022)
Article
Physics, Applied
I Mili, H. Latelli, T. Ghellab, Z. Charifi, H. Baaziz, F. Soyalp
Summary: The physical properties of Ca1-xYbxZn2Sb2 Zintl compounds were studied by changing the composition x, leading to more metallic behavior as x increases and semiconductor-like behavior as x decreases. CaZn2Sb2 shows large thermopower magnitude at high temperatures, while YbZn2Sb2 has a low figure of merit factor due to its compact structure and small bandgap. The narrow-gap CaZn2Sb2 shows a balance between high Seebeck coefficient and low electronic thermal conductivity, making it promising for thermoelectric applications.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2021)
Article
Chemistry, Physical
Wenkai Le, Wenwen Sheng, Runtao Liu, Minhui Yuan, Wenwei Yang, Jingyi Lv, Li Yin, Chen Chen, Xinyu Wang, Zongwei Zhang, Kejia Liu, Tianchi Wang, Qian Zhang, Jing Shuai
Summary: In this study, Eu0.5Ca0.5Zn2-xMgxSb2 compounds were prepared using ball milling and spark plasma sintering methods. The results show that the thermoelectric performance of Eu0.5Ca0.5Zn2Sb2 was significantly improved through the ball milling and hot-pressing preparation process, and Mg substitution further increased its thermoelectric performance by regulating the thermal conductivity. The obtained high thermoelectric performance in this work provides a reference for improving the properties of other CaAl2Si2 structure Zintl thermoelectric materials.
MATERIALS TODAY ENERGY
(2022)
Article
Materials Science, Multidisciplinary
Michael O. Ogunbunmi, Svilen Bobev
Summary: Ca10GdCdSb9 is a new Zintl phase with a complex structure and ultralow thermal conductivity. It exhibits significant Seebeck coefficient and power factor at high temperatures, surpassing currently known similar materials.
MATERIALS TODAY PHYSICS
(2022)
Article
Multidisciplinary Sciences
Andrew P. Justl, Francesco Ricci, Andrew Pike, Giacomo Cerretti, Sabah K. Bux, Geoffroy Hautier, Susan M. Kauzlarich
Summary: Yb14MnSb11 and Yb14MgSb11 are considered as excellent high-temperature p-type thermoelectric materials. In this study, it is found that the previously regarded poor thermoelectric material, Yb14ZnSb11, actually possesses the electronic structure features that lead to high thermoelectric performance. The reported low power factor of Yb14ZnSb11 is attributed to the presence of a unique impurity, which can be avoided through a specific synthetic route. The phase-pure Yb14ZnSb11 shows exceptional high-temperature thermoelectric properties, and the favorable band structure features for thermoelectric performance are found to be universal among the Ca14AlSb11 structure type, providing possibilities for high-performance thermoelectric materials.
Article
Chemistry, Physical
Jianghe Feng, Wu Wang, Shan Huang, BinBin Jiang, Bin Zhu, Yi Zhou, Juan Cui, PeiJian Lin, Lin Xie, JiaQing He
Summary: By employing controllable annealing, this study successfully achieved a porous structure in the YbCd2Sb2 Zintl compound, reducing lattice thermal conductivity while maintaining electrical conductivity, enhancing thermoelectric performance, with the highest figure of merit reached at 673K. It shows great potential for practical applications.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
K. Kihou, H. Kunioka, H. Nishiate, C. H. Lee
Summary: A low-cost synthesis procedure was established for Y-doped Mg-3(Sb,Bi)(2) that can be easily scaled up for mass production. Samples of Mg3+delta YxSb1.5Bi0.5 were synthesized via a melting method and the sample Mg3.3Y0.02Sb1.5Bi0.5 exhibited the highest dimensionless figure-of-merit (ZT) of 1.16 at T = 759 K.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Chemistry, Physical
Sviatoslav Baranets, Adam Balvanz, Gregory M. Darone, Svilen Bobev
Summary: A novel family of Zintl phosphides and arsenides have been discovered, and their structures and transport properties have been studied. The compounds show unique structural units and exhibit interesting electrical transport behaviors, such as high resistivity and large Seebeck coefficients. The introduction of aliovalent substitutions further enhances their electrical and thermoelectric properties.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Ashlee K. Hauble, Caitlin M. Crawford, Jesse M. Adamczyk, Maxwell Wood, James C. Fettinger, Eric S. Toberer, Susan M. Kauzlarich
Summary: Layered Zintl phases with A2MPn2 stoichiometry are potential thermoelectric materials with complex chemistry. This study focuses on Yb2-xEuxCdSb2 solid solution and investigates the impact of defects on thermal and electronic properties. The research reveals that tuning the defect structure can significantly improve the thermoelectric performance.
CHEMISTRY OF MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Xin Li, Bin Yang, Hui Xie, Hong Zhong, Songke Feng, Yalong Zhang, Ying Ma, Juntao Zhang, Hengjie Su
Summary: The defect formation energy and electronic structures of Ag-doped Mg3-x-yAgySb2 alloys were accurately determined by first-principles calculations. The crystals were prepared using the directional solidification method, and their thermoelectric properties were thoroughly investigated. The calculations showed that Ag atoms preferentially substitute the Mg2 sites, leading to improved electrical conductivity and power factor in the Mg2.95Ag0.025Sb2 alloy.
MATERIALS RESEARCH BULLETIN
(2023)
Article
Materials Science, Multidisciplinary
Andrew F. May, Jiaqiang Yan, Raphael Hermann, Mao-Hua Du, Michael A. McGuire
Summary: The effect of increasing the electron count through arsenic substitution on the magnetic properties of Fe5-xGeTe2 has been investigated. Small additions of arsenic enhance ferromagnetic order, while larger concentrations decrease the ferromagnetic Curie temperature and saturation magnetization. This work also discovers a magnetic transition in Fe4.8AsTe2 and emphasizes the importance of controlling the magnetic properties in materials by fine tuning of the Fermi energy or crystal chemistry.
Article
Physics, Multidisciplinary
Ruoting Zhao, Bangyu Xing, Huimin Mu, Yuhao Fu, Lijun Zhang
Summary: With the rapid development of artificial intelligence and machine learning, materials science is entering the era of data-driven materials informatics. This study evaluated different categories of machine learning models and commonly used algorithms in the materials field to predict material properties, using halide perovskite as an example. The nonlinear-ensemble model showed the best fitting performance for both formation energy and bandgap.
Article
Chemistry, Physical
Xinjiang Wang, Jingxiu Yang, Xueting Wang, Muhammad Faizan, Hongshuai Zou, Kun Zhou, Bangyu Xing, Yuhao Fu, Lijun Zhang
Summary: In this study, a variety of multielement double-perovskite alloys were theoretically investigated. It was found that the entropy contribution can significantly enhance the material stability of the alloys, while also allowing for tuning of bandgaps and carrier effective masses. In addition, the optical transition intensity could be enhanced due to the lower symmetry of configurational disorder. This work demonstrates a promising strategy of utilizing the alloy entropic effect to improve the stability and optoelectronic performance of halide perovskites.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Yifei Kang, Anran Wang, Rong Li, Yilong Song, Xinjiang Wang, Hanming Li, Weiqing Xu, Lijun Zhang, Qingfeng Dong
Summary: A highly crystalline tempered-glass-like perovskite grain structure with compressed surface lattice has been achieved through a thermal-shocking fabrication process. This strained perovskite grain structure, stabilized by Cl--reinforcing surface lattice, exhibits enhanced bonding energy and ionic activation temperature, enabling hysteresis-free operation of perovskite solar cells (PSCs) at high temperatures. The PSCs fabricated using a scalable bar-coating technique without post-annealing show both high efficiency and stability, with a power conversion efficiency (PCE) up to 22.99% and a long-term operational stability with T-80 lifetime exceeding 4000 hours.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Shulin Luo, Bangyu Xing, Muhammad Faizan, Jiahao Xie, Kun Zhou, Ruoting Zhao, Tianshu Li, Xinjiang Wang, Yuhao Fu, Xin He, Jian Lv, Lijun Zhang
Summary: This study presents a novel method for constructing an inorganic crystal structure prototype database based on the classification of materials according to local atomic environments and unsupervised machine learning. The database contains 15,613 structure prototypes with defined stoichiometries and is useful for global investigation of inorganic materials and accelerating materials discovery in a data-driven mode.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Multidisciplinary Sciences
Junlu Sun, Tianshu Li, Lin Dong, Qilin Hua, Shuai Chang, Haizheng Zhong, Lijun Zhang, Chongxin Shan, Caofeng Pan
Summary: This study reports the excitation-dependent perovskite/polymer films, which exhibit dynamically tunable fluorescence and enable multi-color UV light imaging. The findings offer potential applications in information security, UV visualization, and dynamic multi-color displays in the IoT.
Article
Chemistry, Physical
Heyong Wang, Zhan Chen, Fuyu Tian, Guanhaojie Zheng, Hongguang Wang, Tiankai Zhang, Jiajun Qin, Xingyu Gao, Peter A. van Aken, Lijun Zhang, Xiao-Ke Liu, Feng Gao
Summary: A strong correlation between lattice strain in perovskite films and the stability of PeLEDs is revealed in this study. The lifetime of high-efficiency PeLEDs is optimized by tailoring the lattice strain. The study also indicates that the degradation of the local perovskite lattice structure could be a degradation mechanism for long-term stable PeLEDs.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Huanxin Guo, Xiaoyu Wang, Chengjie Li, Honglong Hu, Huidong Zhang, Lijun Zhang, Wei-Hong Zhu, Yongzhen Wu
Summary: A supramolecular strategy involving surface anion complexation with Calix[4]pyrrole (C[4]P) is reported for enhancing the stability of perovskite solar cells. The C[4]P-stabilized perovskite films demonstrated increased light and thermal stability, and showed preservation of their morphology even after ageing at high temperatures and under humid conditions. The use of C[4]P resulted in significant improvement in the lifespan and efficiency of the perovskite solar cells.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Wenjin Yu, Mingyang Wei, Zhenyu Tang, Hongshuai Zou, Liang Li, Yu Zou, Shuang Yang, Yunkun Wang, Yuqing Zhang, Xiangdong Li, Haoqing Guo, Cuncun Wu, Bo Qu, Yunan Gao, Guowei Lu, Shufeng Wang, Zhijian Chen, Zhiwei Liu, Huanping Zhou, Bin Wei, Yingjie Liao, Lijun Zhang, Yan Li, Qihuang Gong, Edward H. H. Sargent, Lixin Xiao
Summary: A new synthetic approach is developed to improve the LED performance of perovskite nanocrystals. By introducing a bifunctional carboxylic-acid-containing ammonium hydrobromide ligand, the crystallization process of perovskite nanocrystals can be controlled, leading to improved photoluminescence quantum yield. Green LEDs fabricated using this method even outperform traditional perovskite nanocrystal-based LED devices.
ADVANCED MATERIALS
(2023)
Article
Physics, Multidisciplinary
Yilin Zhang, Huimin Mu, Yuxin Cai, Xiaoyu Wang, Kun Zhou, Fuyu Tian, Yuhao Fu, Lijun Zhang
Summary: We developed an algorithm for identifying and characterizing the connection patterns of structural units in open-framework structures and constructed a descriptor set for the thermal expansion properties of this system, which is composed of connectivity and elemental information. Our developed descriptor, aided by machine learning (ML) algorithms, can effectively learn the thermal expansion behavior in small sample datasets collected from literature-reported experimental data (246 samples). Our results demonstrate that developing effective descriptors closely related to thermal expansion properties enables ML models to make accurate predictions even on small sample datasets, providing a new perspective for understanding the relationship between connectivity and thermal expansion properties in the open framework structure.
Article
Chemistry, Physical
Yilin Zhang, Yuanhui Sun, Huimin Mu, Hongshuai Zou, Fuyu Tian, Yuhao Fu, Lijun Zhang
Summary: Two-dimensional layered materials have potential applications in miniaturized devices, but thermal management issues, such as thermal mismatch and thermal stress, can degrade device performance. In this study, we propose two new descriptors, the axial elastic deviation factor sigma i and the axial net thermal stress fi, to evaluate the thermal expansion behavior of layered materials. Based on the analysis of these descriptors, we found in-plane negative thermal expansion in PtS2 (-1.2 ppm/K) and PtSe2 (-0.8 ppm/K), considering their elastic property. Our work provides a unified understanding of the thermal expansion causes in layered materials and can guide the screening of thermal expansion materials and subsequent device design.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Nanoscience & Nanotechnology
Bangyu Xing, Dandan Sang, Xueting Wang, Hongdong Li, Lijun Zhang
Summary: Surface charge transfer doping (SCTD) is an alternative approach to achieve n-type doped diamonds. However, efficient diamond n-type SCTD has not been achieved so far. In this study, first-principles calculations were used to comprehensively investigate the n-type SCTD of diamond. Methyl viologen and benzyl viologen were found to provide the largest amount of transferred electrons among common n-type SCTD dopants for the oxygen and fluorine terminated (100) surface diamond.
Article
Multidisciplinary Sciences
Shuo Zhang, Fangyuan Ye, Xiaoyu Wang, Rui Chen, Huidong Zhang, Liqing Zhan, Xianyuan Jiang, Yawen Li, Xiaoyu Ji, Shuaijun Liu, Miaojie Yu, Furong Yu, Yilin Zhang, Ruihan Wu, Zonghao Liu, Zhijun Ning, Dieter Neher, Liyuan Han, Yuze Lin, He Tian, Wei Chen, Martin Stolterfoht, Lijun Zhang, Wei-Hong Zhu, Yongzhen Wu
Summary: In this study, an amphiphilic molecular hole transporter with a multifunctional cyanovinyl phosphonic acid group was used to deposit a superwetting underlayer for perovskite deposition. This enabled the formation of high-quality perovskite films with minimized defects at the buried interface. The resulting perovskite film showed excellent photoluminescence properties and achieved a certified PCE of 25.4%, demonstrating its potential for application in solar cells.
Article
Multidisciplinary Sciences
Yurui Wang, Renxing Lin, Xiaoyu Wang, Chenshuaiyu Liu, Yameen Ahmed, Zilong Huang, Zhibin Zhang, Hongjiang Li, Mei Zhang, Yuan Gao, Haowen Luo, Pu Wu, Han Gao, Xuntian Zheng, Manya Li, Zhou Liu, Wenchi Kong, Ludong Li, Kaihui Liu, Makhsud I. Saidaminov, Lijun Zhang, Hairen Tan
Summary: By reversing the processing order and using a substrate configuration, the authors bury the oxidizable narrow-bandgap perovskites in all-perovskite tandem solar cells, resulting in an efficient and stable device with an efficiency of 25.3%.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Wei Luo, Mao-Hua Du, Fernando A. Reboredo, Mina Yoon
Summary: In this work, we propose a mechanism to control the magnetic properties of topological quantum materials (TQMs) by utilizing magnetoelectric coupling. This mechanism involves using a heterostructure of TQM with two-dimensional (2D) ferroelectric materials to dynamically control the magnetic order and induce possible topological phase transitions. We demonstrate this concept using the example of bilayer MnBi2Te4 on ferroelectric In2Se3 or In2Te3, where the polarization direction of the 2D ferroelectrics determines the interfacial band alignment and charge transfer direction, resulting in enhanced stability of the ferromagnetic state and possible topological phase transitions between the quantum anomalous Hall effect and the zero plateau quantum anomalous Hall effect.
