Thermoelectric properties and lattice dynamics of tetragonal topological semimetal Ba3Si4
文献情報
Romain Viennois, Michael Marek Koza, Mickael Beaudhuin
We report the lattice dynamics and thermoelectric properties of topological semimetal Ba3Si4. The lattice dynamics has been studied by Raman and inelastic neutron scattering experiments. Good agreement has been found with first-principles calculations. The presence of low-energy optical modes at about 7 meV mainly due to the heavy mass of the Ba atoms suggests a propensity to low thermal conductivity, which is favorable for thermoelectric applications. Our density functional theory calculations indicate that the semimetallic nature of Ba3Si4 is the origin for the rather large thermopower. Ba3Si4 shows high potential for a thermoelectric material with a Seebeck coefficient as large as −120 μV K−1 for 0.2 electrons/formula units through the substitution of Ba by appropriate cations, such as Y.
おすすめジャーナル
関連文献
Exploring Burstein–Moss type effects in nickel doped hematite dendrite nanostructures for enhanced photo-electrochemical water splitting
Soniya Gahlawat, Jaspreet Singh, Ashok Kumar Yadav, Pravin P. Ingole
DOI: 10.1039/C9CP04132J
Transition metal embedded C3N monolayers as promising catalysts for the hydrogen evolution reaction
Dongwei Ma, Jing Zhang, Zhansheng Lu, Yuanxu Wang
DOI: 10.1039/C9CP04267A
Design of single-porphyrin donors toward high open-circuit voltage for organic solar cells via an energy level gradient-distribution screening strategy of fragments: a theoretical study
Li-Na Wu, Ming-Yue Sui, Song Xiao, Yu-Zhong Xie
DOI: 10.1039/C9CP04903G
Chemically-driven convective dissolution
M. Jotkar, L. Rongy, A. De Wit
DOI: 10.1039/C9CP03044A
Fluorescence upconversion by triplet–triplet annihilation in all-organic poly(methacrylate)-terpolymers
Helmar Görls
DOI: 10.1039/D0CP00232A
Energetics of paramagnetic oxide clusters: the Fe(iii) oxyhydroxy Keggin ion
DOI: 10.1039/C9CP05795A
Computational description of key spectroscopic features of zeolite SSZ-13
Alyssa M. Love, Sarah C. Schuenzel, Patrick Wolf, Manos Mavrikakis
DOI: 10.1039/C9CP03146D
Dichlorine peroxide (ClOOCl), chloryl chloride (ClCl(O)O) and chlorine chlorite (ClOClO): very accurate ab initio structures and actinic degradation
Najoua Derbel, Thibaud Cours, Alexander Alijah
DOI: 10.1039/C9CP06875A
Revealing stable geometries and magic clusters of hexagonal boron nitride in the nucleation of chemical vapor deposition growth on Ni(111)/Cu(111) surfaces: a theoretical study
Hongxia Zhu, Xiaolei Zhao, Huanhuan Li
DOI: 10.1039/C9CP06425G
こちらもおすすめ
H-Leu-Ser-Lys-Leu-OH trifluoroacetate saltに適用される法規ガイドラインは何ですか?
CAS番号162559-45-7のH-Leu-Ser-Lys-Leu-OH trifluoroacetate saltは、GHS( Chemicals Clas...
Trimethyltin Chlorideの物理化学的性質は何ですか?
CAS番号1066-45-1のトリメチルチリドは、白色結晶性粉末で、分子量は297.77です。この化合物は水にわずかに溶けますが、酢酸、エタノール、ジエチルエー...
ニコール酸化物水和物の主な用途は何ですか?
ニコール酸化物水和物は、主に金属分離、研磨剤、酸化剤、染料製造の原料として利用されます。また、電気化学製品、触媒、分析化学の分野でも広く使用されています。
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際の実験室安全事項は何ですか?
(2,3-二甲基-2H-吲唑-6-基)boronic acidを取り扱う際は、PPE(防護服、ゴーグル、マスク、手袋)を使用する必要があります。ドラフトチャンバ...
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは安全ですか?
4-ブロモ-1-メトキシ-2-(2-メトキシエトオキシ)ベンゼンは一般的に安全とは言えません。取扱いには注意が必要で、直接的な皮膚接触や吸入は避けてください。
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯はどの業界で使用されていますか?
4,4-双(5-甲基-2-苯并噁唑基)二苯乙烯は医薬業界、ポリマー業界、センサー業界、半導体業界で使用されています。特に、光触媒や蛍光材料として利用されています...
2,3,5,6-四氯-4-ピリジンスチオールを取り扱う際の実験室安全事項は何ですか?
2,3,5,6-四氯-4-ピリジンスチオールは非常に毒性があり、皮膚や粘膜に刺激を与える可能性があります。取り扱う際には、ゴーグル、ゴム手袋、防塵マスクを着用し...
TG 4-155はどのように合成されますか?
TG 4-155は、2-(2-メチル-1H-インドン-1-イル)エチルアミドと3,4,5-トリメトキシフェノールを反応させ、選択性的に合成できます。一般的には、...
エチルヒドロキシキニリン-6-カルボキシ酸は適用される法規ガイドラインは何ですか?
エチルヒドロキシキニリン-6-カルボキシ酸のCAS番号1261631-01-9は、GHS分類の第2クラスの腐食物質(皮膚に強い腐食性)に分類されます。また、EU...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










methyl]-N,2-dimethyl-2-propanesulfinamide structure N-[(R)-[3-(Benzyloxy)-2-(dicyclohexylphosphino)phenyl](phenyl)methyl]-N,2-dimethyl-2-propanesulfinamide structure](https://static.chemtradehub.com/structs/256/2565792-50-7-8a26.webp)


![N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure](https://static.chemtradehub.com/structs/673/67381-52-6-877f.webp)
