Hugo U. R. Strand, Claudio Verdozzi, Michael Bonitz
{"title":"Progress in Non‐equilibrium Green's Functions VIII (PNGF VIII)","authors":"Hugo U. R. Strand, Claudio Verdozzi, Michael Bonitz","doi":"10.1002/pssb.202400341","DOIUrl":"https://doi.org/10.1002/pssb.202400341","url":null,"abstract":"","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"23 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Michael Bonitz, Jan‐Philip Joost, Christopher Makait, Erik Schroedter, Tim Kalsberger, Karsten Balzer
{"title":"Accelerating Nonequilibrium Green Functions Simulations: The G1–G2 Scheme and Beyond","authors":"Michael Bonitz, Jan‐Philip Joost, Christopher Makait, Erik Schroedter, Tim Kalsberger, Karsten Balzer","doi":"10.1002/pssb.202470018","DOIUrl":"https://doi.org/10.1002/pssb.202470018","url":null,"abstract":"","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"10 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253216","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rafael Nadas, Raul Correa, Luiz Gustavo Cançado, Ado Jorio
Herein, a protocol is presented for determining the tip‐enhanced Raman spectroscopy (TERS) coherence length (Lc) of the two main Raman bands of graphene. This method involves performing approach curve experiments and plotting the normalized areas of the G and 2D bands as a function of tip–sample distance. The resultant data are fitted using a specific TERS formula to extract Lc. The results indicate different coherence lengths for the G and 2D bands in graphene as and nm. While this protocol is specifically done for graphene, the underlying theoretical framework, based on mode symmetry, can be extended to other 2D materials, such as transition metal dichalcogenides. This demonstrates the versatility and potential of TERS in exploring the coherence properties of various 2D materials.
本文介绍了一种确定石墨烯两个主要拉曼光谱带的尖端增强拉曼光谱 (TERS) 相干长度 (Lc) 的方法。该方法包括执行接近曲线实验，并绘制 G 波段和 2D 波段的归一化面积与针尖-样品距离的函数关系图。使用特定的 TERS 公式对所得数据进行拟合，以提取 Lc。结果表明，石墨烯中 G 和 2D 波段的相干长度分别为和 nm。虽然该方案是专门针对石墨烯设计的，但基于模式对称性的基本理论框架可以扩展到其他二维材料，如过渡金属二卤化物。这证明了 TERS 在探索各种二维材料相干特性方面的多功能性和潜力。
{"title":"Tip‐Enhanced Raman Spectroscopy Coherence Length of 2D Materials: An Application to Graphene","authors":"Rafael Nadas, Raul Correa, Luiz Gustavo Cançado, Ado Jorio","doi":"10.1002/pssb.202400287","DOIUrl":"https://doi.org/10.1002/pssb.202400287","url":null,"abstract":"Herein, a protocol is presented for determining the tip‐enhanced Raman spectroscopy (TERS) coherence length (<jats:italic>L</jats:italic><jats:sub>c</jats:sub>) of the two main Raman bands of graphene. This method involves performing approach curve experiments and plotting the normalized areas of the G and 2D bands as a function of tip–sample distance. The resultant data are fitted using a specific TERS formula to extract <jats:italic>L</jats:italic><jats:sub>c</jats:sub>. The results indicate different coherence lengths for the G and 2D bands in graphene as and nm. While this protocol is specifically done for graphene, the underlying theoretical framework, based on mode symmetry, can be extended to other 2D materials, such as transition metal dichalcogenides. This demonstrates the versatility and potential of TERS in exploring the coherence properties of various 2D materials.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"26 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Recently, the orbital coupling in 2D materials has been demonstrated to have a significant impact on the magnetic anisotropy (MA) of CrTe2. The Te atomic layers on the surface layers determine the magnetocrystalline anisotropy (MCA) of the system due to orbital coupling. Herein, is proposed to investigate the surface and middle layers of Te atoms on MA. The MCA of consists of in‐plane and out‐of‐plane components, which are contributed by the surface layer and middle layer, respectively. Due to the lack of Cr–Te–Cr chemical bonds in the z‐axis, the surface layer produces coupling and results in the in‐plane MA. In addition, a tensile strain can enhance the coupling on the middle layer and lead to the out‐of‐plane MCA. At the same time, the out‐of‐plane MCA breaks the vertical mirror symmetry and an anomalous Hall effect has been detected on monolayer (1L) . Based on this result, an anomalous Hall device is designed to record and read information. The opposing contribution of the surface and middle layers provides a completely new way to understand 2D materials.
最近的研究证明，二维材料中的轨道耦合对 CrTe2 的磁各向异性（MA）有重大影响。由于轨道耦合，表层的 Te 原子层决定了体系的磁晶各向异性（MCA）。本文拟研究 MA 上 Te 原子的表层和中间层。磁晶各向异性包括面内和面外成分，分别由表层和中间层贡献。由于在 Z 轴上缺乏 Cr-Te-Cr 化学键，表层产生耦合并导致面内 MA。此外，拉伸应变会增强中间层的耦合，导致面外 MCA。同时，面外 MCA 打破了垂直镜面对称性，并在单层 (1L) 上检测到了异常霍尔效应。基于这一结果，我们设计了一种反常霍尔器件来记录和读取信息。表层和中间层的对立贡献为理解二维材料提供了一种全新的方法。
{"title":"Magnetic Anisotropy of Cr2Te3: Competition between Surface and Middle Layers","authors":"Yile Wang, Shilei Ji, Jianping Yang, Xing'ao Li","doi":"10.1002/pssb.202400308","DOIUrl":"https://doi.org/10.1002/pssb.202400308","url":null,"abstract":"Recently, the orbital coupling in 2D materials has been demonstrated to have a significant impact on the magnetic anisotropy (MA) of CrTe<jats:sub>2</jats:sub>. The Te atomic layers on the surface layers determine the magnetocrystalline anisotropy (MCA) of the system due to orbital coupling. Herein, is proposed to investigate the surface and middle layers of Te atoms on MA. The MCA of consists of in‐plane and out‐of‐plane components, which are contributed by the surface layer and middle layer, respectively. Due to the lack of Cr–Te–Cr chemical bonds in the <jats:italic>z</jats:italic>‐axis, the surface layer produces coupling and results in the in‐plane MA. In addition, a tensile strain can enhance the coupling on the middle layer and lead to the out‐of‐plane MCA. At the same time, the out‐of‐plane MCA breaks the vertical mirror symmetry and an anomalous Hall effect has been detected on monolayer (1L) . Based on this result, an anomalous Hall device is designed to record and read information. The opposing contribution of the surface and middle layers provides a completely new way to understand 2D materials.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"16 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142253219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Qiuyue Ma, Yanfeng Ge, Wenhui Wan, Guochun Yang, Yong Liu
Two‐dimensional (2D) Janus materials are a fascinating class of materials resulting from their unique electronic and magnetic properties induced by mirror symmetry breaking. However, 2D Janus materials with intrinsic magnetism remain rather rare, casting a mysterious veil over magnetism. In this work, the electronic and magnetic properties of Janus Mn2GeX (X = As, Sb) monolayers using the first‐principles calculations are investigated. The results demonstrate that these Janus materials exhibit excellent mechanical and dynamic stability, indicating their potential for future applications in nanoscale spintronic devices. Interestingly, the Janus and monolayers possess exciting half‐metallic character with wide half‐metallic gaps of 0.29 and 0.18 eV, and spin gaps of 1.68 and 1.62 eV, respectively. Their calculated ground state exhibits a strong preference for ferromagnetic ordering, with a Curie temperature () of 630 and 590 K, respectively. Additionally, the ferromagnetism of Janus Mn2GeX (X = As, Sb) monolayers is robust against biaxial strain ranging from −6% to 6%. Under 6% tensile strain, the calculated of the monolayer is 639 K, which represents a 9% increase compared to the observed in the unstrained condition. All these intriguing electronic and magnetic properties make the Janus Mn2GeX (X = As, Sb) monolayers an appealing candidate for applications in nanoscale spintronic devices.
{"title":"Half‐Metallic Ferromagnetism in 2D Janus Monolayers: Mn2GeX (X = As, Sb)","authors":"Qiuyue Ma, Yanfeng Ge, Wenhui Wan, Guochun Yang, Yong Liu","doi":"10.1002/pssb.202400340","DOIUrl":"https://doi.org/10.1002/pssb.202400340","url":null,"abstract":"Two‐dimensional (2D) Janus materials are a fascinating class of materials resulting from their unique electronic and magnetic properties induced by mirror symmetry breaking. However, 2D Janus materials with intrinsic magnetism remain rather rare, casting a mysterious veil over magnetism. In this work, the electronic and magnetic properties of Janus Mn<jats:sub>2</jats:sub>GeX (X = As, Sb) monolayers using the first‐principles calculations are investigated. The results demonstrate that these Janus materials exhibit excellent mechanical and dynamic stability, indicating their potential for future applications in nanoscale spintronic devices. Interestingly, the Janus and monolayers possess exciting half‐metallic character with wide half‐metallic gaps of 0.29 and 0.18 eV, and spin gaps of 1.68 and 1.62 eV, respectively. Their calculated ground state exhibits a strong preference for ferromagnetic ordering, with a Curie temperature () of 630 and 590 K, respectively. Additionally, the ferromagnetism of Janus Mn<jats:sub>2</jats:sub>GeX (X = As, Sb) monolayers is robust against biaxial strain ranging from −6% to 6%. Under 6% tensile strain, the calculated of the monolayer is 639 K, which represents a 9% increase compared to the observed in the unstrained condition. All these intriguing electronic and magnetic properties make the Janus Mn<jats:sub>2</jats:sub>GeX (X = As, Sb) monolayers an appealing candidate for applications in nanoscale spintronic devices.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"9 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142189060","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Di Liu, Wei Zhang, Xin Guo, Junqiang Ren, Hongtao Xue, Xuefeng Lu
Inhomogeneous gradient nanocrystals have better mechanical properties than uniform gradient nanocrystals. The segregation of solute elements in inhomogeneous gradient nanocrystals is expected to induce the re‐enhancement of mechanical properties of alloys. Herein, solute element segregation structures of inhomogeneous gradient structure nanocrystalline NiCo alloy are established, simulating tensile deformation via molecular dynamics. The results show that the segregation of solute elements in the inhomogeneous gradient structure of nanocrystals can improve the mechanical properties of the alloy, especially the structure of the intragranular segregation. The intragranular segregation of solute elements induces the decrease of grain boundary energy and greatly enhances the stability of grain boundaries. In addition, the segregation of solute elements within grains can hinder the dislocation movement to a certain extent, and the hindering effect on dislocation movement of stable grain boundaries induced by intragranular segregation of solute elements further enhances the mechanical properties of nanocrystalline alloys. This strategy of combining heterogeneous gradient structure and solute element segregation structure provides a positive and interesting perspective for the design of advanced alloys with excellent properties.
{"title":"Enhancement of Mechanical Properties of NiCo Alloy Induced by Inhomogeneous Gradient of Solute Element Segregation","authors":"Di Liu, Wei Zhang, Xin Guo, Junqiang Ren, Hongtao Xue, Xuefeng Lu","doi":"10.1002/pssb.202400350","DOIUrl":"https://doi.org/10.1002/pssb.202400350","url":null,"abstract":"Inhomogeneous gradient nanocrystals have better mechanical properties than uniform gradient nanocrystals. The segregation of solute elements in inhomogeneous gradient nanocrystals is expected to induce the re‐enhancement of mechanical properties of alloys. Herein, solute element segregation structures of inhomogeneous gradient structure nanocrystalline NiCo alloy are established, simulating tensile deformation via molecular dynamics. The results show that the segregation of solute elements in the inhomogeneous gradient structure of nanocrystals can improve the mechanical properties of the alloy, especially the structure of the intragranular segregation. The intragranular segregation of solute elements induces the decrease of grain boundary energy and greatly enhances the stability of grain boundaries. In addition, the segregation of solute elements within grains can hinder the dislocation movement to a certain extent, and the hindering effect on dislocation movement of stable grain boundaries induced by intragranular segregation of solute elements further enhances the mechanical properties of nanocrystalline alloys. This strategy of combining heterogeneous gradient structure and solute element segregation structure provides a positive and interesting perspective for the design of advanced alloys with excellent properties.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"45 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142189098","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Photon‐pair generation based on optical parametric down‐conversion has attracted for the application as a light source for quantum information. Highly efficient wavelength‐conversion devices require a polarity‐inversion structure when using nitride semiconductors. A transverse quasi‐phase‐matching (QPM) polarity‐inverted GaN bilayer channel waveguide device is suitable for efficient wavelength conversion. This study designed a cross‐section device to satisfy the modal dispersion phase‐matching condition between the TM02 mode pump light and the TM00 mode signal/idler light. Moreover, an AlN oxidation interlayer fabricates the Ga‐polar/N‐polar (+c/−c) GaN layers via metalorganic vapor‐phase epitaxy (MOVPE). A 145 nm thick film layer with a macro‐step‐free surface is grown by optimizing the −c‐GaN growth conditions and reducing the substrate off‐angle to 0.2°. Next, the AlN layer is oxidized in an electric furnace and MOVPE is used to regrow a 1500 nm thick +c‐GaN layer. A macrosteps‐free surface can be achieved by reducing the off‐angle to 0.2° and optimizing the −c‐GaN growth conditions to avoid hillock formation. These results pave the way for improving the efficiency of GaN transverse QPM wavelength‐conversion devices.
{"title":"Metalorganic Vapor‐Phase Epitaxy of +c/−c GaN Polarity Inverted Bilayer for Transverse Quasi‐Phase‐Matched Wavelength Conversion Device","authors":"Kazuhisa Ikeda, Shahzeb Malik, Masahiro Uemukai, Tomoyuki Tanikawa, Ryuji Katayama","doi":"10.1002/pssb.202400161","DOIUrl":"https://doi.org/10.1002/pssb.202400161","url":null,"abstract":"Photon‐pair generation based on optical parametric down‐conversion has attracted for the application as a light source for quantum information. Highly efficient wavelength‐conversion devices require a polarity‐inversion structure when using nitride semiconductors. A transverse quasi‐phase‐matching (QPM) polarity‐inverted GaN bilayer channel waveguide device is suitable for efficient wavelength conversion. This study designed a cross‐section device to satisfy the modal dispersion phase‐matching condition between the TM<jats:sub>02</jats:sub> mode pump light and the TM<jats:sub>00</jats:sub> mode signal/idler light. Moreover, an AlN oxidation interlayer fabricates the Ga‐polar/N‐polar (+<jats:italic>c</jats:italic>/−<jats:italic>c</jats:italic>) GaN layers via metalorganic vapor‐phase epitaxy (MOVPE). A 145 nm thick film layer with a macro‐step‐free surface is grown by optimizing the −<jats:italic>c</jats:italic>‐GaN growth conditions and reducing the substrate off‐angle to 0.2°. Next, the AlN layer is oxidized in an electric furnace and MOVPE is used to regrow a 1500 nm thick +<jats:italic>c</jats:italic>‐GaN layer. A macrosteps‐free surface can be achieved by reducing the off‐angle to 0.2° and optimizing the −<jats:italic>c</jats:italic>‐GaN growth conditions to avoid hillock formation. These results pave the way for improving the efficiency of GaN transverse QPM wavelength‐conversion devices.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"29 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142189061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Corundum‐structured Sn‐doped indium oxide (rh‐ITO) is investigated as a novel transparent conductive oxide. Herein, its gamma‐ray tolerance up to a total dose of 77 kGy is examined for potential applications in harsh environments, such as space. The investigations are conducted on rh‐ITO with Sn concentrations of 0 and 5 at%. X‐ray diffraction 2θ‐ω scan analysis reveals that no phase separation occurs due to gamma‐ray irradiation. The carrier concentration in undoped rh‐In2O3 increases after irradiation, indicating that the gamma rays displace the oxygen atoms and form oxygen defects that generate donors. The high visible light transparency of rh‐In2O3 and rh‐ITO is maintained after irradiation. This study demonstrates the high stability of rh‐ITO to gamma‐ray irradiation until 77 kGy dose. This work contributes to the application of rh‐ITO as an electrode in high‐radiation environments.
{"title":"Tolerance of Corundum‐Structured Tin‐Doped Indium Oxide Thin Films to Gamma‐ray Irradiation","authors":"Kazuki Shimazoe, Shunsuke Kurosawa, Hiroki Tanaka, Takushi Takata, Hiroyuki Nishinaka","doi":"10.1002/pssb.202400368","DOIUrl":"https://doi.org/10.1002/pssb.202400368","url":null,"abstract":"Corundum‐structured Sn‐doped indium oxide (rh‐ITO) is investigated as a novel transparent conductive oxide. Herein, its gamma‐ray tolerance up to a total dose of 77 kGy is examined for potential applications in harsh environments, such as space. The investigations are conducted on rh‐ITO with Sn concentrations of 0 and 5 at%. X‐ray diffraction 2θ‐ω scan analysis reveals that no phase separation occurs due to gamma‐ray irradiation. The carrier concentration in undoped rh‐In<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> increases after irradiation, indicating that the gamma rays displace the oxygen atoms and form oxygen defects that generate donors. The high visible light transparency of rh‐In<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> and rh‐ITO is maintained after irradiation. This study demonstrates the high stability of rh‐ITO to gamma‐ray irradiation until 77 kGy dose. This work contributes to the application of rh‐ITO as an electrode in high‐radiation environments.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"9 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142224497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Marco Menegazzo, Alberto Calloni, Daniele D’Ercole, Elisabetta Mei, Rossella Yivlialin, Franco Ciccacci, Lamberto Duò, Gianlorenzo Bussetti
By employing an original experimental setup combining atomic force microscopy (AFM) and Raman spectroscopy to investigate opaque substrates in a liquid environment, the stability of fingerprints (latent or with synthetic residues) left for several hours in acidic water (mimicking acid rain) is studied. It is shown that, despite the general detriment of the fingerprint after a few hours, persistent residuals are found, showing good morphological stability and a characteristic Raman spectrum, which can be considered reliable proof of the presence of a fingerprint on the investigated surface. These findings demonstrate the importance of combining microscopic and spectroscopic analyses in scientific forensic investigations.
{"title":"Combined Atomic Force Microscopy and Raman Spectroscopy Investigation of Fingerprints Detriment upon Liquid Exposure for Forensic Analysis","authors":"Marco Menegazzo, Alberto Calloni, Daniele D’Ercole, Elisabetta Mei, Rossella Yivlialin, Franco Ciccacci, Lamberto Duò, Gianlorenzo Bussetti","doi":"10.1002/pssb.202400333","DOIUrl":"https://doi.org/10.1002/pssb.202400333","url":null,"abstract":"By employing an original experimental setup combining atomic force microscopy (AFM) and Raman spectroscopy to investigate opaque substrates in a liquid environment, the stability of fingerprints (latent or with synthetic residues) left for several hours in acidic water (mimicking acid rain) is studied. It is shown that, despite the general detriment of the fingerprint after a few hours, persistent residuals are found, showing good morphological stability and a characteristic Raman spectrum, which can be considered reliable proof of the presence of a fingerprint on the investigated surface. These findings demonstrate the importance of combining microscopic and spectroscopic analyses in scientific forensic investigations.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"73 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142189062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Tingting Lin, Qiang Gao, Jun Zhong, Suye Yu, Guodong Liu
The structural, mechanical, and thermoelectric properties of quaternary CuCoZrZ (Z = Sn, Pb) Heusler compounds are theoretically investigated. Both compounds are mechanically and dynamically stable. The indirect semiconductor bandgaps of 0.220 eV for CuCoZrSn and 0.197 eV for CuCoZrPb are observed using the Tran and Blaha‐modified Becke–Johnson technique. The lattice thermal conductivities, calculated by the Slack approach, are 4.69 and 6.90 W mK−1 for CuCoZrSn and CuCoZrPb at 300 K, respectively. The relationship between thermoelectric properties and carrier concentration is studied using the BoltzTrap code. Both n‐ and p‐type CuCoZrZ (Z = Sn, Pb) compounds exhibit high ZT values, making them promising thermoelectric materials.
从理论上研究了四元 CuCoZrZ（Z = 锡、铅）Heusler 化合物的结构、机械和热电特性。这两种化合物都具有机械和动态稳定性。利用 Tran 和 Blaha 修改的贝克-约翰逊技术，观察到 CuCoZrSn 和 CuCoZrPb 的间接半导体带隙分别为 0.220 eV 和 0.197 eV。通过斯拉克方法计算得出，300 K 时 CuCoZrSn 和 CuCoZrPb 的晶格热导率分别为 4.69 和 6.90 W mK-1。利用 BoltzTrap 代码研究了热电性能与载流子浓度之间的关系。n 型和 p 型 CuCoZrZ（Z = Sn、Pb）化合物都表现出很高的 ZT 值，使它们成为很有前途的热电材料。
{"title":"Structural, Mechanical, and Thermoelectric Properties of Quaternary Heusler Compounds CuCoZrZ (Z = Sn, Pb): A First‐Principles Investigation","authors":"Tingting Lin, Qiang Gao, Jun Zhong, Suye Yu, Guodong Liu","doi":"10.1002/pssb.202400278","DOIUrl":"https://doi.org/10.1002/pssb.202400278","url":null,"abstract":"The structural, mechanical, and thermoelectric properties of quaternary CuCoZrZ (Z = Sn, Pb) Heusler compounds are theoretically investigated. Both compounds are mechanically and dynamically stable. The indirect semiconductor bandgaps of 0.220 eV for CuCoZrSn and 0.197 eV for CuCoZrPb are observed using the Tran and Blaha‐modified Becke–Johnson technique. The lattice thermal conductivities, calculated by the Slack approach, are 4.69 and 6.90 W mK<jats:sup>−1</jats:sup> for CuCoZrSn and CuCoZrPb at 300 K, respectively. The relationship between thermoelectric properties and carrier concentration is studied using the BoltzTrap code. Both n‐ and p‐type CuCoZrZ (Z = Sn, Pb) compounds exhibit high ZT values, making them promising thermoelectric materials.","PeriodicalId":20406,"journal":{"name":"Physica Status Solidi B-basic Solid State Physics","volume":"12 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2024-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142189064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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