Journal of Materiomics最新文献_第10页

Hydrophilic polyanionic hydrogel electrolyte for anti-freezing and bending resistant zinc-ion hybrid supercapacitors 用于抗冻和抗弯锌离子混合超级电容器的亲水性聚阴离子水凝胶电解质

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-03-06 DOI: 10.1016/j.jmat.2024.02.002

{"title":"Hydrophilic polyanionic hydrogel electrolyte for anti-freezing and bending resistant zinc-ion hybrid supercapacitors","authors":"","doi":"10.1016/j.jmat.2024.02.002","DOIUrl":"10.1016/j.jmat.2024.02.002","url":null,"abstract":"<div>Zinc-ion hybrid supercapacitors (ZHSCs) have been widely considered as promising candidates for flexible electrochemical energy storage devices. The key challenge is to develop hydrogel electrolytes with high hydrophilicity, anti-freezing, bending resistance, and stable interface with electrodes. This study reported a hydrogel electrolyte system that can meet the above functions, in which the zincophilic and negatively charged SO3−, migratable Na+, abundant hydrophilic functional groups, gum xanthan, and porous architecture could effectively promote the electrochemical performance of ZHSCs. ZHSCs with such hydrogel electrolytes not only exhibited good low-temperature performance but also showed excellent bending resistance ability. A high specific capacitance could be kept after a long air-working lifespan over 10,000 cycles under a wide operation voltage of 1.85 V at −10 °C. Furthermore, flexible ZHSCs could maintain the capacitance retention of 93.18% even after continuous 500 bends at an angle of 180°. The designed hydrogel electrolytes could be also used for other electrochemical energy storage devices with anti-freezing and bending resistance by changing electrolyte salt.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"10 6","pages":"Pages 1299-1307"},"PeriodicalIF":8.4,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000364/pdfft?md5=43a0a324e1e778df70e9bfe26765e36c&pid=1-s2.0-S2352847824000364-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140096802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Facile synthesis of nanosized spinel high entropy oxide (FeCoNiCrMn)3O4 for efficient oxygen evolution reaction 轻松合成用于高效氧气进化反应的纳米级尖晶石高熵氧化物 (FeCoNiCrMn)3O4

IF 9.4 1区材料科学

Journal of Materiomics Pub Date : 2024-03-01 DOI: 10.1016/j.jmat.2024.02.003

Bomin Feng, Jun Chen, Yifei Yang, Mao Yang, Hongbing Wang, Changyin Zhong, Xiaochong Zhao, Yunxi Yao

{"title":"Facile synthesis of nanosized spinel high entropy oxide (FeCoNiCrMn)3O4 for efficient oxygen evolution reaction","authors":"Bomin Feng, Jun Chen, Yifei Yang, Mao Yang, Hongbing Wang, Changyin Zhong, Xiaochong Zhao, Yunxi Yao","doi":"10.1016/j.jmat.2024.02.003","DOIUrl":"10.1016/j.jmat.2024.02.003","url":null,"abstract":"<div>The sluggish reaction kinetics of oxygen evolution reaction (OER) and the high price of noble metal catalysts hinder the wide application of water electrolysis for hydrogen generation. High-entropy oxides (HEOs) with multi-components and high entropy stabilized structures have attracted great research interests due to their efficient and durable performance in electrolytic water splitting reactions. However, the development of efficient HEO electrocatalysts are often hindered by the limited surface exposed active sites because high temperature is usually required to form a high entropy stabilized structure. Herein, a flaky high-entropy oxide with a spinel structure, (FeCoNiCrMn)3O4, was synthesized by using the sacrificial layered carbon template in situ prepared by the volatile reaction between ammonium sulfate and molten glucose. High-resolution TEM results show the as-prepared (FeCoNiCrMn)3O4 flakes are composed of nanosized HEO particles. The nanosized (FeCoNiCrMn)3O4 HEO electrocatalysts exhibit excellent OER activity, with an overpotential of 239 mV at 10 mA/cm2 and a Tafel slope of 52.4 mV/dec. The electrocatalyst has excellent stability. Even at a high current density of 100 mA/cm2, the activity remains unchanged during the stability test for 24 h. The results here shed a new light in the design and fabrication of highly efficient HEO electrocatalysts.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"10 4","pages":"Pages 919-927"},"PeriodicalIF":9.4,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000376/pdfft?md5=cd0eb761a48ed20c3afb6db2d1b65709&pid=1-s2.0-S2352847824000376-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140026615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Si/Al order and texture orientation optimization of red-emitting Mg2Al4Si5O18:Eu2+ ceramics for laser phosphor display 优化用于激光荧光粉显示的红色发光 Mg2Al4Si5O18:Eu2+ 陶瓷的硅/铝阶次和纹理取向

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-02-28 DOI: 10.1016/j.jmat.2024.02.001

Weibin Chen , Yuzhen Wang , Gaochao Liu , Yongsheng Sun , Zhiguo Xia

{"title":"Si/Al order and texture orientation optimization of red-emitting Mg2Al4Si5O18:Eu2+ ceramics for laser phosphor display","authors":"Weibin Chen , Yuzhen Wang , Gaochao Liu , Yongsheng Sun , Zhiguo Xia","doi":"10.1016/j.jmat.2024.02.001","DOIUrl":"10.1016/j.jmat.2024.02.001","url":null,"abstract":"<div>Laser phosphor display technology plays an important role in advanced display projection; however, it is a challenge in maintaining excellent color accuracy under high brightness due to the lack of red spectrum. Here, red-emitting Mg2Al4Si5O18:Eu2+ ceramics as the phosphor wheel have been optimized in chemical compositions and texture orientation. The textured Mg2Al4Si5O18:Eu2+ ceramics have high transparency and spot limiting ability, accordingly, the ceramic wheel outputs 1,184 lm of ultra-bright red light under 50 W/mm2 laser power density. Moreover, the red spectral utilization (over 600 nm) of textured Mg2Al4Si5O18:Eu2+ ceramics is 2.17 times that of traditional Y3Al5O12:Ce3+ phosphor wheel. The red-emitting textured Mg2Al4Si5O18:Eu2+ cordierite ceramic herein enables an improved light-color saturation experience, and it is potential in the next-generation laser phosphor display applications.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"10 5","pages":"Pages 1137-1143"},"PeriodicalIF":8.4,"publicationDate":"2024-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000339/pdfft?md5=5f51bffb288793f79454d2893cf03c6e&pid=1-s2.0-S2352847824000339-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140026463","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thinner 2D α-MoO3 makes setting up memristors easier 更薄的二维 α-MoO3 使忆阻器的安装更容易

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-02-15 DOI: 10.1016/j.jmat.2024.01.012

{"title":"Thinner 2D α-MoO3 makes setting up memristors easier","authors":"","doi":"10.1016/j.jmat.2024.01.012","DOIUrl":"10.1016/j.jmat.2024.01.012","url":null,"abstract":"<div>Two-dimensional (2D) metal oxide α-MoO3 shows great potentials because of its very high dielectric constant, air stability and anisotropic phonon polaritons. However, a method to produce ultrathin single crystalline α-MoO3 with high transferability for functional device architecture is lacking. Herein, we report on the controllable synthesis of ultrathin α-MoO3 single crystals via chemical vapor deposition (CVD) assisted by plasma pretreatment. We also carried out systematic computational work to explicate the mechanism for the slantly-oriented growth of thin nanosheets on plasma-pretreated substrate. The method possesses certain universality to synthesize other ultrathin oxide materials, such as Bi2O3 and Sb2O3 nanosheets. As-grown α-MoO3 presents a high dielectric constant (≈40), ultrathin thickness (≈3 nm) and high transferability. Memristors with α-MoO3 as the functional layers show excellent performance featuring high on/off ratio of approximately 104, much lower set voltage around 0.5 V, and highly repetitive voltage sweep endurance. The power consumption of MoO3 memristors is significantly reduced, resulted from reduced thickness of the MoO3 nanosheets. Single crystal ultrathin α-MoO3 shows great potentials in post-Moore memristor and the synthesis of CVD assisted by plasma pretreatment approach points to a new route for materials growth.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"10 6","pages":"Pages 1279-1289"},"PeriodicalIF":8.4,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000315/pdfft?md5=5ec2d95a044468565392023850453402&pid=1-s2.0-S2352847824000315-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139820918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Efficient anomalous valley Hall effect switching in antiferrovalley MnSe driven by magnetoelectric coupling 磁电耦合驱动反铁谷锰硒中的高效反常谷霍尔效应开关

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-02-11 DOI: 10.1016/j.jmat.2024.01.010

{"title":"Efficient anomalous valley Hall effect switching in antiferrovalley MnSe driven by magnetoelectric coupling","authors":"","doi":"10.1016/j.jmat.2024.01.010","DOIUrl":"10.1016/j.jmat.2024.01.010","url":null,"abstract":"<div>The exploration of two-dimensional antiferrovalley materials as potential candidates for valleytronics offers intriguing prospects to investigate exotic valley physics and develop next-generation nano-electronic devices. Achieving efficient anomalous valley Hall effect (AVHE) switching in antiferrovalley materials constitutes an important step towards their application, yet such advancement has been scarcely reported so far. In this study, we demonstrate, through first-principles calculations and model analysis, that the experimentally synthesized MnSe monolayer is a hitherto unexplored but exceptional antiferrovalley material with spontaneous valley polarization. And more importantly, by constructing a multiferroic MnSe/In2Se3 heterostructure, the desired nonvolatile on/off switching of the AVHE can be successfully realized through polarization reversal. This unique phenomenon, characterized by the emergence/annihilation of fully spin-polarized valley polarization, arises from the combined effect of strong magnetoelectric coupling-induced changes in magnetic anisotropy and PT symmetry breaking. Our findings provide a novel approach for achieving nonvolatile control of the AVHE in antiferrovalley materials, opening up significant opportunities for valleytronic applications.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 1","pages":"Article 100835"},"PeriodicalIF":8.4,"publicationDate":"2024-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000297/pdfft?md5=a4dde44d00acd5e7d3e93a3580472e36&pid=1-s2.0-S2352847824000297-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139881729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tunable antiferroelectric-like polarization behavior and enhanced energy storage characteristics in symmetric BaTiO3/BiFeO3/BaTiO3 heterostructure 对称 BaTiO3/BiFeO3/BaTiO3 异质结构中可调控的反铁电类极化行为和增强的储能特性

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-02-10 DOI: 10.1016/j.jmat.2024.01.013

{"title":"Tunable antiferroelectric-like polarization behavior and enhanced energy storage characteristics in symmetric BaTiO3/BiFeO3/BaTiO3 heterostructure","authors":"","doi":"10.1016/j.jmat.2024.01.013","DOIUrl":"10.1016/j.jmat.2024.01.013","url":null,"abstract":"<div>The excellent energy storage performances of dielectric materials, a high energy density and efficiency, the stability in a wide range of temperature, frequency and cycling time, are surely desirable for the energy storage devices. A trade-off relationship between polarization and breakdown strength, however, limits the enhancement of energy storage properties of dielectric materials. To effectively boost the energy density and efficiency of dielectric capacitors, by inserting a BiFeO3 layer into the BaTiO3 film in present case, the symmetric BaTiO3/BiFeO3/BaTiO3 tri-layer film heterostructure with antiferroelectric-like characteristics was constructed based on the dual-interlayer coupling effect, what's more, its antiferroelectric-like characteristics will evolve with electric field. Such the tunable polarization behavior endows it with an enhanced maximum polarization but a reduced remnant one, a delayed saturation of polarization and a high breakdown strength, which are synergistically accountable for a large energy density (Wrec∼109 J/cm3) and a high efficiency (η∼82.6%), together with the good thermal (TR∼200 °C, ΔWrec<3% & Δη<10%) and frequency (50 Hz–10 kHz, ΔWrec<7% & Δη<13%) stabilities, particularly an outstanding cycling reliability (109 cycles, both ΔWrec and Δη<1%). Hence these findings can provide some innovative ideas for enriching the performance tuning of ferroelectrics, especially in enhancing their energy storage characteristics.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"10 6","pages":"Pages 1290-1298"},"PeriodicalIF":8.4,"publicationDate":"2024-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000327/pdfft?md5=8874f65d71ca8aace69f4e66c744c951&pid=1-s2.0-S2352847824000327-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139813705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electro-elastic characteristics of KCsMoP2O9 crystal: Exploiting strong piezoelectricity for guided wave transducer applications KCsMoP2O9 晶体的电弹性特性：利用强压电性实现导波换能器应用

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-02-09 DOI: 10.1016/j.jmat.2024.01.011

{"title":"Electro-elastic characteristics of KCsMoP2O9 crystal: Exploiting strong piezoelectricity for guided wave transducer applications","authors":"","doi":"10.1016/j.jmat.2024.01.011","DOIUrl":"10.1016/j.jmat.2024.01.011","url":null,"abstract":"<div>A new piezoelectric crystal, KCsMoP2O9 (KCMP), was successfully grown by the Kyropoulos method. The electro-elastic properties of KCMP crystal were characterized by the impedance method. The full set of elastic constants was determined by solving the Christoffel equation. Remarkably, the crystal exhibits a large face-shear piezoelectric coefficient of d14 = 16.2 pC/N, surpassing that of the extensively studied ordered langasite crystal Ca3TaGa3Si2O14 (d14 = 10.4 pC/N). A fundamental shear horizontal (SH0) wave piezoelectric transducer was developed, leveraging the face-shear-mode of KCMP wafers. Finite element simulations have conclusively demonstrated the KCMP-based transducer's exceptional ability to efficiently excite and capture the pure SH0 wave, independently along two orthogonal main directions (0°/180° and 90°/270°). These results were subsequently corroborated through experimental validation at temperatures up to 300 °C, highlighting the considerable promise of KCMP crystals for utilization in non-destructive testing and structural health monitoring applications.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 1","pages":"Article 100836"},"PeriodicalIF":8.4,"publicationDate":"2024-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000303/pdfft?md5=0e222e4272c99e3dd715675b09b372c9&pid=1-s2.0-S2352847824000303-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139873678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Flexible, tough and high-performing ionogels for supercapacitor application 用于超级电容器的灵活、坚韧和高性能离子凝胶

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-02-07 DOI: 10.1016/j.jmat.2024.01.008

{"title":"Flexible, tough and high-performing ionogels for supercapacitor application","authors":"","doi":"10.1016/j.jmat.2024.01.008","DOIUrl":"10.1016/j.jmat.2024.01.008","url":null,"abstract":"<div>Ionogels are an attractive class of materials for smart and flexible electronics and are prepared from the combination of a polymer and ionic liquid which is entrapped in this matrix. Ionogels provide a continuous conductive phase with high thermal, mechanical, and chemical stability. However, because of the higher percentage of ionic liquids it is difficult to obtain an ionogel with high ionic conductivity and mechanical stability, which are very important from an application point of view. In this work, ionogel films with high flexibility, excellent ionic conductivity, and exceptional stability were prepared using polyvinyl alcohol as the host polymer matrix and 1-ethyl-3-methylimidazolium hydrogen sulfate as the ionic liquid using water as the solvent for energy storage application. The prepared ionogel films exhibited good mechanical stability along with sustaining strain of more than 100% at room temperature and low temperature, the ability to withstand twisting up to 360° and different bending conditions, and excellent ionic conductivity of 5.12 × 10−3 S/cm. The supercapacitor cell fabricated using the optimized ionogel film showed a capacitance of 39.9 F/g with an energy and power densities of 5.5 W⋅h/kg and 0.3 kW/kg, respectively confirming the suitability of ionogels for supercapacitor application.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 1","pages":"Article 100833"},"PeriodicalIF":8.4,"publicationDate":"2024-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000273/pdfft?md5=070f52f75b2aefb5c909391407b36b1d&pid=1-s2.0-S2352847824000273-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139881892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Defect chemistry for extrinsic doping in ductile semiconductor α-Ag2S 韧性半导体 α-Ag2S 中外掺杂的缺陷化学反应

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-02-07 DOI: 10.1016/j.jmat.2024.01.009

{"title":"Defect chemistry for extrinsic doping in ductile semiconductor α-Ag2S","authors":"","doi":"10.1016/j.jmat.2024.01.009","DOIUrl":"10.1016/j.jmat.2024.01.009","url":null,"abstract":"<div>As a new type of inorganic ductile semiconductor, silver sulfide (α-Ag2S) has garnered a plethora of interests in recent years due to its promising applications in flexible electronics. However, the lack of detailed defect calculations and chemical intuition has largely hindered the optimization of material's performance. In this study, we systematically investigate the defect chemistry of extrinsic doping in α-Ag2S using first-principles calculations. We computationally examine a broad suite of 17 dopants and find that all aliovalent elements have extremely low doping limits (<0.002%) in α-Ag2S, rendering them ineffective in tuning the electron concentrations. In contrast, the isovalent elements Se and Te have relatively high doping limits, being consistent with the experimental observations. While the dopant Se or Te itself does not provide additional electrons, its introduction has a significant impact on the band gap, the band-edge position, and especially the formation energy of Ag interstitials, which effectively improve the electron concentrations by 2–3 orders of magnitudes. The size effects of Se and Te doping are responsible for the more favorable Ag interstitials in Ag2S0.875Se0.125 and Ag2S0.875Te0.125 with respect to pristine Ag2S. This work serves as a theoretical foundation for the rational design of Ag2S-based functional materials.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"10 6","pages":"Pages 1270-1278"},"PeriodicalIF":8.4,"publicationDate":"2024-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000285/pdfft?md5=191bfdb03f90fcd6f484a95a9701d6c6&pid=1-s2.0-S2352847824000285-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139814769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys 用于调整 GeTe 及其合金热电特性的缺陷工程和合金策略

IF 8.4 1区材料科学

Journal of Materiomics Pub Date : 2024-02-06 DOI: 10.1016/j.jmat.2024.01.007

{"title":"Defect engineering and alloying strategies for tailoring thermoelectric behavior in GeTe and its alloys","authors":"","doi":"10.1016/j.jmat.2024.01.007","DOIUrl":"10.1016/j.jmat.2024.01.007","url":null,"abstract":"<div>GeTe exhibits excellent p-type medium-temperature thermoelectric properties with low toxicity and good mechanical characteristics, making it highly promising for development in the thermoelectric field. However, GeTe is prone to producing Ge vacancies, leading to high p-type carrier concentration, which results in elevated electronic thermal conductivity and a low Seebeck coefficient. This study systematically analyzes intrinsic and extrinsic defects in GeTe and its alloys, focusing on reducing p-type carrier concentration through first-principles calculations. The results reveal that substituting Ge-sites with Bi (BiGe) yields lower donor defect formation energy, effectively reducing p-type carrier concentration of GeTe and its alloys compared to other elemental doping. Additionally, alloying with certain elements, such as Pb, proves favorable for decreased p-type carrier concentration due to lowered energy levels of valence band maximum (VBM). Inspired by this, screening divalent elements for alloying on Ge-sites reveals that Sr, Ba, Eu, and Yb substantially reduce the VBM of GeTe. Further calculations for Ba and Yb-alloyed GeTe confirm changes in formation energies for donor (favorable) and acceptor (unfavorable) defects. Our work provides a systematic investigation of intrinsic and various extrinsic doping defects in GeTe and its alloys, shedding light on possible strategies of optimizing carrier concentration in these compounds.</div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 1","pages":"Article 100832"},"PeriodicalIF":8.4,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2352847824000261/pdfft?md5=671504a7699189315e3b79974f90e081&pid=1-s2.0-S2352847824000261-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139922646","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0