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1.
Three‐Stage Inter‐Orthorhombic Evolution and High Thermoelectric Performance in Ag‐Doped Nanolaminar SnSe Polycrystals
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Lijuan Zhang Jianli Wang Qiao Sun Peng Qin Zhenxiang Cheng Zhenhua Ge Zhen Li Shixue Dou 《Liver Transplantation》2017,7(19)
The ultrahigh thermoelectric performance of SnSe‐based single crystals has attracted considerable interest in their polycrystalline counterparts. However, the temperature‐dependent structural transition in SnSe‐based thermoelectric materials and its relationship with their thermoelectric performance are not fully investigated and understood. In this work, nanolaminar SnSe polycrystals are prepared and characterized in situ using neutron and synchrotron powder diffraction measurements at various temperatures. Rietveld refinement results indicate that there is a complete inter‐orthorhombic evolution from Pnma to Cmcm by a series of layer slips and stretches along the a‐ and b‐axes over a 200 K temperature range. This phase transition leads to drastic enhancement of the carrier concentration and phonon scattering above 600 K. Moreover, the unique nanolaminar structure effectively enhances the carrier mobility of SnSe. Their grain and layer boundaries further improve the phonon scattering. These favorable factors result in a high ZT of 1.0 at 773 K for pristine SnSe polycrystals. The thermoelectric performances of polycrystalline SnSe are further improved by p‐type and n‐type dopants (i.e., doped with Ag and SnCl2, respectively), and new records of ZT are achieved in Ag0.015Sn0.985Se (ZT of 1.3 at 773 K) and SnSe0.985Cl0.015 (ZT of 1.1 at 773 K) polycrystals. 相似文献
2.
Yubo Luo Songting Cai Xia Hua Haijie Chen Qinghua Liang Chengfeng Du Yun Zheng Junhua Shen Jianwei Xu Chris Wolverton Vinayak P. Dravid Qingyu Yan Mercouri G. Kanatzidis 《Liver Transplantation》2019,9(2)
Single crystalline SnSe is one of the most intriguing new thermoelectric materials but the thermoelectric performance of polycrystalline SnSe seems to lag significantly compared to that of a single crystal. Here an effective strategy for enhancing the thermoelectric performance of p‐type polycrystalline SnSe by Ag/Na dual‐doping and Ag8SnSe6 (STSe) nanoprecipitates is reported. The Ag/Na dual‐doping leads to a two orders of magnitude increase in carrier concentration and a convergence of valence bands (VBM1 and VBM5), which in turn results in sharp enhancement of electrical conductivities and high Seebeck coefficients in the Ag/Na dual‐doped samples. Additionally, the SnSe matrix becomes nanostructured with dispersed nanoprecipitates of the compound Ag8SnSe6, which further strengthens the scattering of phonons. Specifically, ≈20% reduction in the already ultralow lattice thermal conductivity is realized for the Sn0.99Na0.01Se–STSe sample at 773 K compared to the thermal conductivity of pure SnSe. Consequently, a peak thermoelectric figure of merit ZT of 1.33 at 773 K with a high average ZT (ZTave) value of 0.91 (423–823 K) is achieved for the Sn0.99Na0.01Se–STSe sample. 相似文献
3.
Realizing High Thermoelectric Performance in n‐Type Highly Distorted Sb‐Doped SnSe Microplates via Tuning High Electron Concentration and Inducing Intensive Crystal Defects
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Xiao‐Lei Shi Kun Zheng Wei‐Di Liu Yuan Wang Yu‐Zhe Yang Zhi‐Gang Chen Jin Zou 《Liver Transplantation》2018,8(21)
In this study, a record high figure of merit (ZT) of ≈1.1 at 773 K is reported in n‐type highly distorted Sb‐doped SnSe microplates via a facile solvothermal method. The pellets sintered from the Sb‐doped SnSe microplates show a high power factor of ≈2.4 µW cm?1 K?2 and an ultralow thermal conductivity of ≈0.17 W m?1 K?1 at 773 K, leading a record high ZT. Such a high power factor is attributed to a high electron concentration of 3.94 × 1019 cm?3 via Sb‐enabled electron doping, and the ultralow thermal conductivity derives from the enhanced phonon scattering at intensive crystal defects, including severe lattice distortions, dislocations, and lattice bent, observed by detailed structural characterizations. This study fills in the gaps of fundamental doping mechanisms of Sb in SnSe system, and provides a new perspective to achieve high thermoelectric performance in n‐type polycrystalline SnSe. 相似文献
4.
Qian Zhang Eyob Kebede Chere Jingying Sun Feng Cao Keshab Dahal Shuo Chen Gang Chen Zhifeng Ren 《Liver Transplantation》2015,5(12)
Iodine‐doped n‐type SnSe polycrystalline by melting and hot pressing is prepared. The prepared material is anisotropic with a peak ZT of ≈0.8 at about 773 K measured along the hot pressing direction. This is the first report on thermoelectric properties of n‐type Sn chalcogenide alloys. With increasing content of iodine, the carrier concentration changed from 2.3 × 1017 cm?3 (p‐type) to 5.0 × 1015 cm?3 (n‐type) then to 2.0 × 1017 cm?3 (n‐type). The decent ZT is mainly attributed to the intrinsically low thermal conductivity due to the high anharmonicity of the chemical bonds like those in p‐type SnSe. By alloying with 10 at% SnS, even lower thermal conductivity and an enhanced Seebeck coefficient were achieved, leading to an increased ZT of ≈1.0 at about 773 K measured also along the hot pressing direction. 相似文献
5.
Xiaolei Shi Angyin Wu Tianli Feng Kun Zheng Weidi Liu Qiang Sun Min Hong Sokrates T. Pantelides Zhi‐Gang Chen Jin Zou 《Liver Transplantation》2019,9(11)
Herein, a high figure of merit (ZT) of ≈1.7 at 823 K is reported in p‐type polycrystalline Cd‐doped SnSe by combining cation vacancies and localized‐lattice engineering. It is observed that the introduction of Cd atoms in SnSe lattice induce Sn vacancies, which act as p‐type dopants. A combination of facile solvothermal synthesis and fast spark plasma sintering technique boosts the Sn vacancy to a high level of ≈2.9%, which results in an optimum hole concentration of ≈2.6 × 1019 cm?3 and an improved power factor of ≈6.9 µW cm?1 K?2. Simultaneously, a low thermal conductivity of ≈0.33 W m?1 K?1 is achieved by effective phonon scattering at localized crystal imperfections, as observed by detailed structural characterizations. Density functional theory calculations reveal that the role of Cd atoms in the SnSe lattice is to reduce the formation energy of Sn vacancies, which in turn lower the Fermi level down into the valence bands, generating holes. This work explores the fundamental Cd‐doping mechanisms at the nanoscale in a SnSe matrix and demonstrates vacancy and localized‐lattice engineering as an effective approach to boosting thermoelectric performance. The work provides an avenue in achieving high‐performance thermoelectric properties of materials. 相似文献
6.
Enhancement of Thermoelectric Performance of n‐Type PbSe by Cr Doping with Optimized Carrier Concentration
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Qian Zhang Eyob Kebede Chere Kenneth McEnaney Mengliang Yao Feng Cao Yizhou Ni Shuo Chen Cyril Opeil Gang Chen Zhifeng Ren 《Liver Transplantation》2015,5(8)
Ti, V, Cr, Nb, and Mo are found to be effective at increasing the Seebeck coefficient and power factor of n‐type PbSe at temperatures below 600 K. It is found that the higher Seebeck coefficients and power factors are due to higher Hall mobility ≈1000 cm2 V?1s?1 at lower carrier concentration. A larger average ZT value (relevant for applications) can be obtained by an optimization of carrier concentration to ≈1018–1019 cm?3. Even though the highest room temperature power factor ≈3.3 × 10?3 W m?1 K?2 is found in 1 at% Mo‐doped PbSe, the highest ZT is achieved in Cr‐doped PbSe. Combined with the lower thermal conductivity, ZT is improved to ≈0.4 at room temperature and peak ZTs of ≈1.0 are observed at ≈573 K for Pb0.9925Cr0.0075Se and ≈673 K for Pb0.995Cr0.005Se. The calculated device efficiency of Pb0.995Cr0.005Se is as high as ≈12.5% with cold side 300 K and hot side 873 K, higher than those of all the n‐type PbSe materials reported in the literature. 相似文献
7.
Xiaofang Lu Qihao Zhang Jincheng Liao Hongyi Chen Yuchi Fan Juanjuan Xing Shijia Gu Jilong Huang Jiaxin Ma Jiancheng Wang Lianjun Wang Wan Jiang 《Liver Transplantation》2020,10(2)
The (Bi,Sb)2Te3 (BST) compounds have long been considered as the benchmark of thermoelectric (TE) materials near room temperature especially for refrigeration. However, their unsatisfactory TE performances in wide‐temperature range severely restrict the large‐scale applications for power generation. Here, using a self‐assembly protocol to deliver a homogeneous dispersion of 2D inclusion in matrix, the first evidence is shown that incorporation of MXene (Ti3C2Tx) into BST can simultaneously achieve the improved power factor and greatly reduced thermal conductivity. The oxygen‐terminated Ti3C2Tx with proper work function leads to highly increased electrical conductivity via hole injection and retained Seebeck coefficient due to the energy barrier scattering. Meanwhile, the alignment of Ti3C2Tx with the layered structure significantly suppresses the phonon transport, resulting in higher interfacial thermal resistance. Accordingly, a peak ZT of up to 1.3 and an average ZT value of 1.23 from 300 to 475 K are realized for the 1 vol% Ti3C2Tx/BST composite. Combined with the high‐performance composite and rational device design, a record‐high thermoelectric conversion efficiency of up to 7.8% is obtained under a temperature gradient of 237 K. These findings provide a robust and scalable protocol to incorporate MXene as a versatile 2D inclusion for improving the overall performance of TE materials toward high energy‐conversion efficiency. 相似文献
8.
Synergistically Optimizing Electrical and Thermal Transport Properties of BiCuSeO via a Dual‐Doping Approach
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Yong Liu Li‐Dong Zhao Yingcai Zhu Yaochun Liu Fu Li Meijuan Yu Da‐Bo Liu Wei Xu Yuan‐Hua Lin Ce‐Wen Nan 《Liver Transplantation》2016,6(9)
The layered oxyselenide BiCuSeO system is known as one of the high‐performance thermoelectric materials with intrinsically low thermal conductivity. By employing atomic, nano‐ to mesoscale structural optimizations, low thermal conductivity coupled with enhanced electrical transport properties can be readily achieved. Upon partial substitution of Bi3+ by Ca2+ and Pb2+, the thermal conductivity can be reduced to as low as 0.5 W m?1 K?1 at 873 K through dual‐atomic point‐defect scattering, while a high power factor of ≈1 × 10?3 W cm?1 K?2 is realized over a broad temperature range from 300 to 873 K. The synergistically optimized power factor and intrinsically low thermal conductivity result in a high ZT value of ≈1.5 at 873 K for Bi0.88Ca0.06Pb0.06CuSeO, a promising candidate for high‐temperature thermoelectric applications. It is envisioned that the all‐scale structural optimization is critical for optimizing the thermoelectricity of quaternary compounds. 相似文献
9.
Tyler J. Slade Trevor P. Bailey Jann A. Grovogui Xia Hua Xiaomi Zhang Jimmy Jiahong Kuo Ido Hadar G. Jeffrey Snyder Chris Wolverton Vinayak P. Dravid Ctirad Uher Mercouri G. Kanatzidis 《Liver Transplantation》2019,9(30)
PbSe is an attractive thermoelectric material due to its favorable electronic structure, high melting point, and lower cost compared to PbTe. Herein, the hitherto unexplored alloys of PbSe with NaSbSe2 (NaPbmSbSem+2) are described and the most promising p‐type PbSe‐based thermoelectrics are found among them. Surprisingly, it is observed that below 500 K, NaPbmSbSem+2 exhibits unorthodox semiconducting‐like electrical conductivity, despite possessing degenerate carrier densities of ≈1020 cm?3. It is shown that the peculiar behavior derives from carrier scattering by the grain boundaries. It is further demonstrated that the high solubility of NaSbSe2 in PbSe augments both the thermoelectric properties while maintaining a rock salt structure. Namely, density functional theory calculations and photoemission spectroscopy demonstrate that introduction of NaSbSe2 lowers the energy separation between the L‐ and Σ‐valence bands and enhances the power factors under 700 K. The crystallographic disorder of Na+, Pb2+, and Sb3+ moreover provides exceptionally strong point defect phonon scattering yielding low lattice thermal conductivities of 1–0.55 W m‐1 K‐1 between 400 and 873 K without nanostructures. As a consequence, NaPb10SbSe12 achieves maximum ZT ≈1.4 near 900 K when optimally doped. More importantly, NaPb10SbSe12 maintains high ZT across a broad temperature range, giving an estimated record ZTavg of ≈0.64 between 400 and 873 K, a significant improvement over existing p‐type PbSe thermoelectrics. 相似文献
10.
Fine‐Grained and Nanostructured AgPbmSbTem+2 Alloys with High Thermoelectric Figure of Merit at Medium Temperature
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AgPbmSbTem+2 (abbreviated as LAST) has received tremendous attention as a promising thermoelectric material at medium temperature. It can be synthesized by a simple process combining mechanical alloying (MA) and spark plasma sintering (SPS). This work reveals that the thermoelectric figure of merit (ZT value) of LAST can be increased by 50%, benefiting from enhanced electrical conductivity and thermopower due to refined grains and from nanostructuring realized by repeating the milling and SPS processes. This modified process and further compositional optimization enables ZT values of the LAST alloys up to 1.54 at 723 K. This supports the potential of the LAST alloy as a promising medium‐temperature thermoelectric material and reveals the validity of ZT enhancement by a simple microstructural refining and nanostructuring method. 相似文献
11.
Yubo Luo Yun Zheng Zhongzhen Luo Shiqiang Hao Chengfeng Du Qinghua Liang Zhong Li Khiam Aik Khor Kedar Hippalgaonkar Jianwei Xu Qingyu Yan Chris Wolverton Mercouri G. Kanatzidis 《Liver Transplantation》2018,8(8)
It is reported that electron doped n‐type SnSe2 nanoplates show promising thermoelectric performance at medium temperatures. After simultaneous introduction of Se deficiency and Cl doping, the Fermi level of SnSe2 shifts toward the conduction band, resulting in two orders of magnitude increase in carrier concentration and a transition to degenerate transport behavior. In addition, all‐scale hierarchical phonon scattering centers, such as point defects, nanograin boundaries, stacking faults, and the layered nanostructures, cooperate to produce very low lattice thermal conductivity. As a result, an enhanced in‐plane thermoelectric figure of merit ZTmax of 0.63 is achieved for a 1.5 at% Cl doped SnSe1.95 pellet at 673 K, which is much higher than the corresponding in‐plane ZT of pure SnSe2 (0.08). 相似文献
12.
Chlorine‐Enabled Electron Doping in Solution‐Synthesized SnSe Thermoelectric Nanomaterials
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Guang Han Srinivas R. Popuri Heather F. Greer Lourdes F. Llin Jan‐Willem G. Bos Wuzong Zhou Douglas J. Paul Hervé Ménard Andrew R. Knox Andrea Montecucco Jonathan Siviter Elena A. Man Wen‐guang Li Manosh C. Paul Min Gao Tracy Sweet Robert Freer Feridoon Azough Hasan Baig Tapas K. Mallick Duncan H. Gregory 《Liver Transplantation》2017,7(13)
An aqueous solution method is developed for the facile synthesis of Cl‐containing SnSe nanoparticles in 10 g quantities per batch. The particle size and Cl concentration of the nanoparticles can be efficiently tuned as a function of reaction duration. Hot pressing produces n‐type Cl‐doped SnSe nanostructured compacts with thermoelectric power factors optimized via control of Cl dopant concentration. This approach, combining an energy‐efficient solution synthesis with hot pressing, provides a simple, rapid, and low‐cost route to high performance n‐type SnSe thermoelectric materials. 相似文献
13.
Sodium‐Doped Tin Sulfide Single Crystal: A Nontoxic Earth‐Abundant Material with High Thermoelectric Performance
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Hong Wu Xu Lu Guoyu Wang Kunling Peng Hang Chi Bin Zhang Yongjin Chen Chengjun Li Yanci Yan Lijie Guo Ctirad Uher Xiaoyuan Zhou Xiaodong Han 《Liver Transplantation》2018,8(20)
Lead‐free tin sulfide (SnS), with an analogous structure to SnSe, has attracted increasing attention because of its theoretically predicted high thermoelectric performance. In practice, however, polycrystalline SnS performs rather poorly as a result of its low power factor. In this work, bulk sodium (Na)‐doped SnS single crystals are synthesized using a modified Bridgman method and a detailed transport evaluation is conducted. The highest zT value of ≈1.1 is reached at 870 K in a 2 at% Na‐doped SnS single crystal along the b‐axis direction, in which high power factors (2.0 mW m?1 K?2 at room temperature) are realized. These high power factors are attributed to the high mobility associated with the single crystalline nature of the samples as well as to the enhanced carrier concentration achieved through Na doping. An effective single parabolic band model coupled with first‐principles calculations is used to provide theoretical insight into the electronic transport properties. This work demonstrates that SnS‐based single crystals composed of earth‐abundant, low‐cost, and nontoxic chemical elements can exhibit high thermoelectric performance and thus hold potential for application in the area of waste heat recovery. 相似文献
14.
Xiaohua Liu Tiejun Zhu Heng Wang Lipeng Hu Hanhui Xie Guangyu Jiang G. Jeffrey Snyder Xinbing Zhao 《Liver Transplantation》2013,3(9):1238-1244
Understanding the electron and phonon transport characteristics is crucial for designing and developing high performance thermoelectric materials. Weak scattering effects on charge carriers, characterized by deformation potential and alloy scattering potential, are favorable for thermoelectric solid solutions to enable high carrier mobility and thereby promising thermoelectric performance. Mg2(Si,Sn) solid solutions have attracted much attention due to their low cost and environmental compatibility. Usually, their high thermoelectric performance with ZT ~ 1 is ascribed to the band convergence and reduced lattice thermal conductivity caused by alloying. In this work, both a low deformation potential Ξ = 13 eV and a low alloy scattering potential U = 0.7 eV are found for the thermoelectric alloys by characterizing and modeling of thermoelectric transport properties. The band convergence is also verified by the increased density‐of‐states effective mass. It is proposed that, in addition to band convergence and reduced lattice thermal conductivity, the low deformation potential and alloy scattering potential are additional intrinsic features that contribute to the high thermoelectric performance of the solid solutions. 相似文献
15.
Wei‐Di Liu De‐Zhuang Wang Qingfeng Liu Wei Zhou Zongping Shao Zhi‐Gang Chen 《Liver Transplantation》2020,10(19)
High‐performance GeTe‐based thermoelectrics have been recently attracting growing research interest. Here, an overview is presented of the structural and electronic band characteristics of GeTe. Intrinsically, compared to low‐temperature rhombohedral GeTe, the high‐symmetry and high‐temperature cubic GeTe has a low energy offset between L and Σ points of the valence band, the reduced direct bandgap and phonon group velocity, and as a result, high thermoelectric performance. Moreover, their thermoelectric performance can be effectively enhanced through either carrier concentration optimization, band structure engineering (bandgap reduction, band degeneracy, and resonant state engineering), or restrained lattice thermal conductivity (phonon velocity reduction or phonon scattering). Consequently, the dimensionless figure of merit, ZT values, of GeTe‐based thermoelectric materials can be higher than 2. The mechanical and thermal stabilities of GeTe‐based thermoelectrics are highlighted, and it is found that they are suitable for practical thermoelectric applications except for their high cost. Finally, it is recognized that the performance of GeTe‐based materials can be further enhanced through synergistic effects. Additionally, proper material selection and module design can further boost the energy conversion efficiency of GeTe‐based thermoelectrics. 相似文献
16.
PbS shares several features with the other lead chalcogenides PbX (X: Te, Se), which are good thermoelectric materials. PbS has a potential advantage in that it is quite earth abundant and inexpensive. In this work we tune the transport properties in n‐type, single‐phase polycrystalline PbS1‐xClx (x ≤ 0.008) with different carrier densities. Lead chloride provides a nearly 100% efficient doping control up to 1.2 × 1020 cm?3. The maximum zT achieved at 850 K is 0.7 with a predicted zT ~ 1 at 1000 K. This is about twice as high as what was previously reported (~0.4) for binary PbS. Compared with the other lead chalcogenides the higher effective mass and higher lattice thermal conductivity makes binary PbS an inferior thermoelectric material. However this study also predicts greater potential of zT improvement in PbS by material engineering such as alloying or nanostructuring compared to PbSe or PbTe. Considering their abundance and low cost, PbS based materials are quite competitive among the lead chalcogenides for thermoelectric applications. 相似文献
17.
Heterogeneous Distribution of Sodium for High Thermoelectric Performance of p‐type Multiphase Lead‐Chalcogenides
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Sima Aminorroaya Yamini David R. G. Mitchell Zachary M. Gibbs Rafael Santos Vaughan Patterson Sean Li Yan Zhong Pei Shi Xue Dou G. Jeffrey Snyder 《Liver Transplantation》2015,5(21)
Despite the effectiveness of sodium as a p‐type dopant for lead chalcogenides, its solubility is shown to be very limited in these hosts. Here, a high thermoelectric efficiency of ≈2 over a wide temperature range is reported in multiphase quaternary (PbTe)0.65(PbS)0.25(PbSe)0.1 compounds that are doped with sodium at concentrations greater than the solubility limits of the matrix. Although these compounds present room temperature thermoelectric efficiencies similar to sodium doped PbTe, a dramatically enhanced Hall carrier mobility at temperatures above 600 K for heavily doped compounds results in significantly enhanced thermoelectric efficiencies at elevated temperatures. This is achieved through the composition modulation doping mechanism resulting from heterogeneous distribution of the sodium dopant between precipitates and the matrix at elevated temperatures. These results can lead to further advances in designing high performance multiphase thermoelectric materials with intrinsically heterogeneous dopant distributions. 相似文献
18.
Functional Graded Germanium–Lead Chalcogenide‐Based Thermoelectric Module for Renewable Energy Applications
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High thermoelectric conversion efficiencies can be achieved by making use of materials with, as high as possible, figure of merit, ZT, values. Moreover, even higher performance is possible with appropriate geometrical optimization including the use of functionally graded materials (FGM) technology. Here, an advanced n‐type functionally graded thermoelectric material based on a phase‐separated (PbSn0.05Te)0.92(PbS)0.08 matrix is reported. For assessment of the thermoelectric potential of this material, combined with the previously reported p‐type Ge0.87Pb0.13Te showing a remarkable dimensionless figure of merit of 2.2, a finite‐element thermoelectric model is developed. The results predict, for the investigated thermoelectric couple, a very impressive thermoelectric efficiency of 14%, which is more than 20% higher than previously reported values for operating under cold and hot junction temperatures of 50 °C and 500 °C, respectively. Validation of the model prediction is done by a thermoelectric couple fabricated according to the model's geometrical optimization conditions, showing a good agreement to the theoretically calculated results, hence approaching a higher technology readiness level. 相似文献
19.
Cheng Liu Yi Yang Xin Xia Yong Ding Zulqarnain Arain Shijie An Xuepeng Liu Roldn Carmona Cristina Songyuan Dai Mohammad Khaja Nazeeruddin 《Liver Transplantation》2020,10(9)
The unfavorable morphology and inefficient utilization of phase transition reversibility have limited the high‐temperature‐processed inorganic perovskite films in both efficiency and stability. Here, a simple soft template‐controlled growth (STCG) method is reported by introducing (adamantan‐1‐yl)methanammonium to control the nucleation and growth rate of CsPbI3 crystals, which gives rise to pinhole‐free CsPbI3 film with a grain size on a micrometer scale. The STCG‐based CsPbI3 perovskite solar cell exhibits a power conversion efficiency of 16.04% with significantly reduced defect densities and charge recombination. More importantly, an all‐inorganic solar cell with the architecture fluorine‐doped tin oxide (FTO)/NiOx/STCG‐CsPbI3/ZnO/indium‐doped tin oxide (ITO) is successfully fabricated to demonstrate its real advantage in thermal stability. By suppressing the inductive effect of defects during the phase transition and utilizing the unique reversibility of the phase transition for the high‐temperature‐processed CsPbI3 film, the all‐inorganic solar cell retains 90% of its initial efficiency after 3000 h of continuous light soaking and heating. 相似文献
20.
Xiaojian Tan Ling Wang Hezhu Shao Song Yue Jingtao Xu Guoqiang Liu Haochuan Jiang Jun Jiang 《Liver Transplantation》2017,7(18)
α‐MgAgSb is recently discovered to be a new class of thermoelectric material near room temperature. A competitive ZT of 1.4 at 525 K is achieved in Ni‐doped α‐MgAgSb, and the measured efficiency of energy conversion reaches a record value of 8.5%, which is even higher than that of the commercially applied material bismuth telluride. On the other hand, the band structure of α‐MgAgSb is believed to be unprofitable to the power factor, owing to the less degenerate valence valleys. Here, this paper reports a systematic theoretical study on the thermoelectric properties by using the electron/phonon structure and transport calculations. Based on the careful analysis of Fermi surface, a principled scheme is presented to design band engineering in α‐MgAgSb. Following the given rules, several effective dopants are predicted. As two examples, Zn‐ and Pd‐doped α‐MgAgSb are numerically confirmed to exhibit an extraordinary ZT value of 2.0 at 575 K and a high conversion efficiency of 12.6%, owing to the effects of band convergence. This work develops an applicable scheme for the purposive design of band engineering, and the idea can be simply applied to more thermoelectric materials. 相似文献