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Signatures of topology in generic transport measurements for Rarita–Schwinger–Weyl semimetals
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-24 DOI: 10.1016/j.ssc.2024.115799
Ipsita Mandal , Shreya Saha , Rahul Ghosh
We investigate how the signatures of the topological properties of the bandstructures for nodal-point semimetals are embedded in the response coefficients, arising in two distinct experimental set-ups, by taking the Rarita–Schwinger–Weyl (RSW) semimetal as an example. The first scenario involves the computation of third-rank tensors representing second-order response coefficients, relating the charge/thermal current densities to the combined effects of the gradient of the chemical potential and an external electric field/temperature gradient. On the premises that internode scatterings can be ignored, the relaxation-time approximation leads to a quantized value for the nonvanishing components of each of these nonlinear response tensors, characterizing a single untilted RSW node. Furthermore, the final expressions turn out to be insensitive to the specific values of the chemical potential and the temperature. The second scenario involves computing the magnetoelectric conductivity under the action of collinear electric (E) and magnetic (B) fields, representing a planar Hall set-up. In particular, our focus is in bringing out the dependence of the linear-in-|B| parts of the conductivity tensor on the intrinsic topological properties of the bandstructure, which are nonvanishing only in the presence of a nonzero tilt in the energy spectrum.
{"title":"Signatures of topology in generic transport measurements for Rarita–Schwinger–Weyl semimetals","authors":"Ipsita Mandal ,&nbsp;Shreya Saha ,&nbsp;Rahul Ghosh","doi":"10.1016/j.ssc.2024.115799","DOIUrl":"10.1016/j.ssc.2024.115799","url":null,"abstract":"<div><div>We investigate how the signatures of the topological properties of the bandstructures for nodal-point semimetals are embedded in the response coefficients, arising in two distinct experimental set-ups, by taking the Rarita–Schwinger–Weyl (RSW) semimetal as an example. The first scenario involves the computation of third-rank tensors representing second-order response coefficients, relating the charge/thermal current densities to the combined effects of the gradient of the chemical potential and an external electric field/temperature gradient. On the premises that internode scatterings can be ignored, the relaxation-time approximation leads to a quantized value for the nonvanishing components of each of these nonlinear response tensors, characterizing a single untilted RSW node. Furthermore, the final expressions turn out to be insensitive to the specific values of the chemical potential and the temperature. The second scenario involves computing the magnetoelectric conductivity under the action of collinear electric (<span><math><mi>E</mi></math></span>) and magnetic (<span><math><mi>B</mi></math></span>) fields, representing a planar Hall set-up. In particular, our focus is in bringing out the dependence of the linear-in-<span><math><mrow><mo>|</mo><mi>B</mi><mo>|</mo></mrow></math></span> parts of the conductivity tensor on the intrinsic topological properties of the bandstructure, which are nonvanishing only in the presence of a nonzero tilt in the energy spectrum.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115799"},"PeriodicalIF":2.1,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129128","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}
引用次数: 0
Study on doping modification of 4H-SiC and its effect on molecular adsorption of SiC2
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-20 DOI: 10.1016/j.ssc.2024.115811
Hongyu Ma , Ning Gu
SiC2 molecules are one of the primary gas-phase components during the Physical vapor transport (PVT) growth of 4H-SiC single crystals [1]. At present, SiC crystals are mainly divided into three types: intrinsic, N-doped and Al-doped. This paper constructs intrinsic, N-doped, and Al-doped systems of 4H-SiC, using the (000–1) plane as the adsorption surface. Through Density functional theory (DFT) methods, the adsorption energy was calculated, revealing that the adsorption is chemical in nature, with the aluminum-doped system being the most stable. The bonding information obtained, including the covalency and bond lengths, indicates that SiC2 molecules primarily form C-C covalent bonds with the silicon carbide surface, playing a major role in adsorption stability. Additionally, charge transfer between SiC2 molecules and the silicon carbide system indicates the presence of electrostatic interactions, which play a secondary role in adsorption stability.
{"title":"Study on doping modification of 4H-SiC and its effect on molecular adsorption of SiC2","authors":"Hongyu Ma ,&nbsp;Ning Gu","doi":"10.1016/j.ssc.2024.115811","DOIUrl":"10.1016/j.ssc.2024.115811","url":null,"abstract":"<div><div>SiC<sub>2</sub> molecules are one of the primary gas-phase components during the Physical vapor transport (PVT) growth of 4H-SiC single crystals [1]. At present, SiC crystals are mainly divided into three types: intrinsic, N-doped and Al-doped. This paper constructs intrinsic, N-doped, and Al-doped systems of 4H-SiC, using the (000–1) plane as the adsorption surface. Through Density functional theory (DFT) methods, the adsorption energy was calculated, revealing that the adsorption is chemical in nature, with the aluminum-doped system being the most stable. The bonding information obtained, including the covalency and bond lengths, indicates that SiC<sub>2</sub> molecules primarily form C-C covalent bonds with the silicon carbide surface, playing a major role in adsorption stability. Additionally, charge transfer between SiC<sub>2</sub> molecules and the silicon carbide system indicates the presence of electrostatic interactions, which play a secondary role in adsorption stability.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115811"},"PeriodicalIF":2.1,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129124","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}
引用次数: 0
Investigation of the physical and superconductivity properties of Ni3AC (A: Mg, Zn and Cd)
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-20 DOI: 10.1016/j.ssc.2024.115802
T. Zafer , F. Kurtuluş , R. Salimov , E. Karaca
This study investigates the electronic and superconducting properties of Ni3AC (A: Mg, Zn, and Cd) antiperovskites through first-principles computational methods. Importantly, Ni3MgC has been identified as a superconductor with a transition temperature (Tc) of 8.644 K, while Ni3ZnC and Ni3CdC exhibit Tc values of 2.172 K and 3.861 K, respectively, in remarkable agreement with experimental. The electron–phonon interaction strength in these materials suggests medium-coupling superconductivity. This study provides significant insights into the mechanisms driving superconductivity in metal-carbide antiperovskites, identifying opportunities for their use in advanced technologies.
{"title":"Investigation of the physical and superconductivity properties of Ni3AC (A: Mg, Zn and Cd)","authors":"T. Zafer ,&nbsp;F. Kurtuluş ,&nbsp;R. Salimov ,&nbsp;E. Karaca","doi":"10.1016/j.ssc.2024.115802","DOIUrl":"10.1016/j.ssc.2024.115802","url":null,"abstract":"<div><div>This study investigates the electronic and superconducting properties of Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>AC (A: Mg, Zn, and Cd) antiperovskites through first-principles computational methods. Importantly, Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>MgC has been identified as a superconductor with a transition temperature (T<span><math><msub><mrow></mrow><mrow><mi>c</mi></mrow></msub></math></span>) of 8.644 K, while Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>ZnC and Ni<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>CdC exhibit T<span><math><msub><mrow></mrow><mrow><mi>c</mi></mrow></msub></math></span> values of 2.172 K and 3.861 K, respectively, in remarkable agreement with experimental. The electron–phonon interaction strength in these materials suggests medium-coupling superconductivity. This study provides significant insights into the mechanisms driving superconductivity in metal-carbide antiperovskites, identifying opportunities for their use in advanced technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115802"},"PeriodicalIF":2.1,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Photocatalytic performance of starch-supported cobalt-doped WO3 nanoparticles for sunlight driven catalytic removal of Rhodamine- B and crystal violet dye
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-19 DOI: 10.1016/j.ssc.2024.115808
Manjula Tiwari , G.C. Joshi
In this work, Cobalt-doped WO3 (Co-doped WO3) samples were prepared by co-precipitation method with starch assistance by adjusting the concentration of dopant. The optical, chemical, structural, and photocatalytic activity of prepared samples were analyzed with different dopant concentrations. X-ray diffraction (XRD) technique was utilized to study the structural behavior of synthesized samples. The morphology of the samples was revealed by FESEM images. Raman and FTIR spectral analysis further confirmed the structural aspects. With an increase in dopant concentration, it has been found that bandgap energy falls up to 2.62 eV while Urbach energy rises to 378 meV for 10 wt% Co-WO3. The dye degradation using photocatalysis with the help of prepared samples has been assessed in the presence of sunlight with H2O2. The maximum photocatalytic activity was discovered for 10 wt% Co-WO3 which degraded almost 98 % of RhB in 120 min and 96 % of CV in 105 min. The enhanced photocatalytic activity of 10 wt% Co-WO3 NPs demonstrates its potential use in the treatment of wastewater.
{"title":"Photocatalytic performance of starch-supported cobalt-doped WO3 nanoparticles for sunlight driven catalytic removal of Rhodamine- B and crystal violet dye","authors":"Manjula Tiwari ,&nbsp;G.C. Joshi","doi":"10.1016/j.ssc.2024.115808","DOIUrl":"10.1016/j.ssc.2024.115808","url":null,"abstract":"<div><div>In this work, Cobalt-doped WO<sub>3</sub> (Co-doped WO<sub>3</sub>) samples were prepared by co-precipitation method with starch assistance by adjusting the concentration of dopant. The optical, chemical, structural, and photocatalytic activity of prepared samples were analyzed with different dopant concentrations. X-ray diffraction (XRD) technique was utilized to study the structural behavior of synthesized samples. The morphology of the samples was revealed by FESEM images. Raman and FTIR spectral analysis further confirmed the structural aspects. With an increase in dopant concentration, it has been found that bandgap energy falls up to 2.62 eV while Urbach energy rises to 378 meV for 10 wt% Co-WO<sub>3</sub>. The dye degradation using photocatalysis with the help of prepared samples has been assessed in the presence of sunlight with H<sub>2</sub>O<sub>2</sub>. The maximum photocatalytic activity was discovered for 10 wt% Co-WO<sub>3</sub> which degraded almost 98 % of RhB in 120 min and 96 % of CV in 105 min. The enhanced photocatalytic activity of 10 wt% Co-WO<sub>3</sub> NPs demonstrates its potential use in the treatment of wastewater.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115808"},"PeriodicalIF":2.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129126","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}
引用次数: 0
Investigating the multifaceted properties of K and Rb-based halide double perovskites via density functional theory
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-19 DOI: 10.1016/j.ssc.2024.115809
Kailash Rangar , Kamal Nayan Sharma , Kishor Kumar , Amit Soni , Jagrati Sahariya
We present structural, electronic, optical, and thermoelectric properties of A2TlSbX6 (A = K, Rb; X = Cl, Br) compounds using density functional theory. The calculated electronic structure demonstrates a direct band gap within 1.82–2.76 eV energy range for A2TlSbX6 compounds. The optical characteristics of A2TlSbX6, including dielectric function, absorption coefficient, refractive index, and reflectivity spectra, indicate their strong light absorption abilities. We have also assessed the thermoelectric performance of these double perovskites, by investigating Seebeck coefficient, electrical conductivity, power factor and specific heat. These perovskites exhibit outstanding thermoelectric performance, attributed to their elevated Seebeck coefficient, electrical conductivity and power factor. At room temperature, Rb₂TlSbBr₆ exhibits the highest Seebeck coefficient, reaching 254 μV/K, while Rb₂TlSbCl₆ achieves the maximum power factor, recorded as 1.55 × 1010 W/ms·K2. Our study reveals that changing the alkali atom at their 'A' site in A2TlSbX6 (A = K, Rb; X = Cl, Br) results in only minor variations in the properties studied. However, significant changes are observed when the halide at the 'X' site is substituted. Specifically, replacing Cl with Br in A2TlSbX6 perovskites leads to an increased lattice constant, a decreased band gap, and a shift in the absorption spectra towards low energy regions in the infrared spectrum. The appropriate energy band gaps, excellent light absorption capabilities, and outstanding thermoelectric properties render these materials highly potential candidate for optoelectronic and thermoelectric applications in future.
{"title":"Investigating the multifaceted properties of K and Rb-based halide double perovskites via density functional theory","authors":"Kailash Rangar ,&nbsp;Kamal Nayan Sharma ,&nbsp;Kishor Kumar ,&nbsp;Amit Soni ,&nbsp;Jagrati Sahariya","doi":"10.1016/j.ssc.2024.115809","DOIUrl":"10.1016/j.ssc.2024.115809","url":null,"abstract":"<div><div>We present structural, electronic, optical, and thermoelectric properties of A<sub>2</sub>TlSbX<sub>6</sub> (A = K, Rb; X = Cl, Br) compounds using density functional theory. The calculated electronic structure demonstrates a direct band gap within 1.82–2.76 eV energy range for A<sub>2</sub>TlSbX<sub>6</sub> compounds. The optical characteristics of A<sub>2</sub>TlSbX<sub>6</sub>, including dielectric function, absorption coefficient, refractive index, and reflectivity spectra, indicate their strong light absorption abilities. We have also assessed the thermoelectric performance of these double perovskites, by investigating Seebeck coefficient, electrical conductivity, power factor and specific heat. These perovskites exhibit outstanding thermoelectric performance, attributed to their elevated Seebeck coefficient, electrical conductivity and power factor. At room temperature, Rb₂TlSbBr₆ exhibits the highest Seebeck coefficient, reaching 254 μV/K, while Rb₂TlSbCl₆ achieves the maximum power factor, recorded as 1.55 × 10<sup>1</sup><sup>0</sup> W/ms·K<sup>2</sup>. Our study reveals that changing the alkali atom at their 'A' site in A<sub>2</sub>TlSbX<sub>6</sub> (A = K, Rb; X = Cl, Br) results in only minor variations in the properties studied. However, significant changes are observed when the halide at the 'X' site is substituted. Specifically, replacing Cl with Br in A<sub>2</sub>TlSbX<sub>6</sub> perovskites leads to an increased lattice constant, a decreased band gap, and a shift in the absorption spectra towards low energy regions in the infrared spectrum. The appropriate energy band gaps, excellent light absorption capabilities, and outstanding thermoelectric properties render these materials highly potential candidate for optoelectronic and thermoelectric applications in future.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115809"},"PeriodicalIF":2.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129035","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}
引用次数: 0
Modulation of room temperature ferromagnetism in WO3 thin films on low-cost Si wafers
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-19 DOI: 10.1016/j.ssc.2024.115807
Nguyen Sy Pham, Nguyen Hoa Hong
Advancements in room temperature ferromagnetic semiconductors boost the possibility of next generation spintronics. It is quite challenging to achieve the room temperature ferromagnetism which is compatible with promising prospect for application of spintronic devices. Room temperature ferromagnetism can be obtained by introducing vacancies into semiconductor oxides. Therefore, synergetic effects between substrate temperature and Ar:O2 ratio during thin film growth are expected to play important roles in inducing ferromagnetism (FM). Herein, we have investigated the influence of these parameters on room temperature FM of WO3 thin films on low-cost Si wafers. Based on the results, there are three possible conclusions: (1) the major effect of temperature and Ar:O2 ratios on structural composition of WO3 during fabrication process, (2) structural phase of WO3 has a significant influence on RT-FM, and (3) the crucial role of oxygen vacancies in RT-FM of WO3. This study may pave the way for understanding the mechanism of room temperature FM in WO3 thin films and innovating future technological applications.
{"title":"Modulation of room temperature ferromagnetism in WO3 thin films on low-cost Si wafers","authors":"Nguyen Sy Pham,&nbsp;Nguyen Hoa Hong","doi":"10.1016/j.ssc.2024.115807","DOIUrl":"10.1016/j.ssc.2024.115807","url":null,"abstract":"<div><div>Advancements in room temperature ferromagnetic semiconductors boost the possibility of next generation spintronics. It is quite challenging to achieve the room temperature ferromagnetism which is compatible with promising prospect for application of spintronic devices. Room temperature ferromagnetism can be obtained by introducing vacancies into semiconductor oxides. Therefore, synergetic effects between substrate temperature and Ar:O<sub>2</sub> ratio during thin film growth are expected to play important roles in inducing ferromagnetism (FM). Herein, we have investigated the influence of these parameters on room temperature FM of WO<sub>3</sub> thin films on low-cost Si wafers. Based on the results, there are three possible conclusions: (1) the major effect of temperature and Ar:O<sub>2</sub> ratios on structural composition of WO<sub>3</sub> during fabrication process, (2) structural phase of WO<sub>3</sub> has a significant influence on RT-FM, and (3) the crucial role of oxygen vacancies in RT-FM of WO<sub>3</sub>. This study may pave the way for understanding the mechanism of room temperature FM in WO<sub>3</sub> thin films and innovating future technological applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115807"},"PeriodicalIF":2.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129009","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}
引用次数: 0
Spatial evolution of the electronic states near a domain wall on different stacking surfaces in 1T-TaS2
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-19 DOI: 10.1016/j.ssc.2024.115810
Yuto Nakashima , Atsushi Nomura , Hideaki Sakata
1T-TaS2 is a quasi-two-dimensional layered material that exhibits two distinct insulating surfaces with varying energy gaps at low temperature. The cause of these different insulating states has been investigated in the context of a band-insulating state resulting from the dimerization of a commensurate charge-density wave or a Mott-insulating state, in literatures. To elucidate the characteristics of these two insulating states, we observed the spatial evolution of the electric states near a domain wall on both surfaces of V-substituted 1T-TaS2 by scanning tunneling microscopy and scanning tunneling spectroscopy. On both surfaces, we observed the collapse of gap structures, accompanied by the emergence of in-gap states at the domain wall. We found that the decay lengths of these in-gap states varied depending on the surface type. The short decay length observed on the small-gap surface is in good agreement of the first principles calculation.
{"title":"Spatial evolution of the electronic states near a domain wall on different stacking surfaces in 1T-TaS2","authors":"Yuto Nakashima ,&nbsp;Atsushi Nomura ,&nbsp;Hideaki Sakata","doi":"10.1016/j.ssc.2024.115810","DOIUrl":"10.1016/j.ssc.2024.115810","url":null,"abstract":"<div><div>1<em>T</em>-TaS<sub>2</sub> is a quasi-two-dimensional layered material that exhibits two distinct insulating surfaces with varying energy gaps at low temperature. The cause of these different insulating states has been investigated in the context of a band-insulating state resulting from the dimerization of a commensurate charge-density wave or a Mott-insulating state, in literatures. To elucidate the characteristics of these two insulating states, we observed the spatial evolution of the electric states near a domain wall on both surfaces of V-substituted 1<em>T</em>-TaS<sub>2</sub> by scanning tunneling microscopy and scanning tunneling spectroscopy. On both surfaces, we observed the collapse of gap structures, accompanied by the emergence of in-gap states at the domain wall. We found that the decay lengths of these in-gap states varied depending on the surface type. The short decay length observed on the small-gap surface is in good agreement of the first principles calculation.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115810"},"PeriodicalIF":2.1,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129010","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigation of optical and thermodynamic characteristics of double transition metal YMX (M = Ti and Zr; X = C and N) MXenes
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-17 DOI: 10.1016/j.ssc.2024.115805
Zeynab Amoudeh, Peiman Amiri, Amir Aliakbari
This study explores the optical and thermodynamic characteristics of a novel solid solution comprising two different transition metals, YMX (M = Ti and Zr; X = C and N), which belong to the MXenes family. The calculations in this research employ density functional theory (DFT) combined with the pseudopotential technique. From the absorption spectrum, it can be inferred that the YMX MXenes exhibit photon absorption starting from zero photon energy, providing further evidence of the metallic characteristics of the YMX monolayers. Analysis of the results and graphs of L(ω) for YMN MXenes exhibit the strongest electron-photon interaction along the x-axis direction when compared to YMC MXenes, the sharp plasmonic peaks are as follows: YTiN (18.24 eV) > YZrN (17.63 eV) > YTiC (16.40 eV) > YZrC (7.76 eV). Utilizing the GGA + HSE06 method not only leads to a reduction in the absorption coefficient and optical conductivity of 2D YTiX and YZrX MXenes but also enables faster propagation of electromagnetic waves through these materials, particularly in the x-direction. Moreover, irrespective of the approximations used, YMX MXenes exhibit the highest absorption coefficient in the ultraviolet region of the electromagnetic spectrum, making them suitable candidates for use in optoelectronic devices. The progressive rise in entropy as temperature increases serves as robust evidence, affirming the endothermic characteristics exhibited by the studied MXenes. The replacement of carbon with nitrogen results in an increased Debye temperature. By considering the inverse correlation between Debye temperature ΘD and heat capacity Cv, and analyzing the lattice constant of these compounds, it becomes clear that the YMN MXenes exhibit superior hardness in comparison to the YMC MXenes. This finding is particularly evident within the LDA approximation. Due to superior hardness and layered structure with the metallic nature, YMX MXenes present an ideal option for applications in electrical connections and as a protective coating that offers low friction properties. Furthermore, modifying the electronic band gap of 2D MXenes, along with ensuring their structural stability, could greatly enhance the application of these materials in optoelectronic devices.
{"title":"Investigation of optical and thermodynamic characteristics of double transition metal YMX (M = Ti and Zr; X = C and N) MXenes","authors":"Zeynab Amoudeh,&nbsp;Peiman Amiri,&nbsp;Amir Aliakbari","doi":"10.1016/j.ssc.2024.115805","DOIUrl":"10.1016/j.ssc.2024.115805","url":null,"abstract":"<div><div>This study explores the optical and thermodynamic characteristics of a novel solid solution comprising two different transition metals, YMX (M = Ti and Zr; X = C and N), which belong to the MXenes family. The calculations in this research employ density functional theory (DFT) combined with the pseudopotential technique. From the absorption spectrum, it can be inferred that the YMX MXenes exhibit photon absorption starting from zero photon energy, providing further evidence of the metallic characteristics of the YMX monolayers. Analysis of the results and graphs of L(ω) for YMN MXenes exhibit the strongest electron-photon interaction along the x-axis direction when compared to YMC MXenes, the sharp plasmonic peaks are as follows: YTiN (18.24 eV) &gt; YZrN (17.63 eV) &gt; YTiC (16.40 eV) &gt; YZrC (7.76 eV). Utilizing the GGA + HSE06 method not only leads to a reduction in the absorption coefficient and optical conductivity of 2D YTiX and YZrX MXenes but also enables faster propagation of electromagnetic waves through these materials, particularly in the x-direction. Moreover, irrespective of the approximations used, YMX MXenes exhibit the highest absorption coefficient in the ultraviolet region of the electromagnetic spectrum, making them suitable candidates for use in optoelectronic devices. The progressive rise in entropy as temperature increases serves as robust evidence, affirming the endothermic characteristics exhibited by the studied MXenes. The replacement of carbon with nitrogen results in an increased Debye temperature. By considering the inverse correlation between Debye temperature <span><math><mrow><msub><mi>Θ</mi><mi>D</mi></msub></mrow></math></span> and heat capacity <span><math><mrow><msub><mi>C</mi><mi>v</mi></msub></mrow></math></span>, and analyzing the lattice constant of these compounds, it becomes clear that the YMN MXenes exhibit superior hardness in comparison to the YMC MXenes. This finding is particularly evident within the LDA approximation. Due to superior hardness and layered structure with the metallic nature, YMX MXenes present an ideal option for applications in electrical connections and as a protective coating that offers low friction properties. Furthermore, modifying the electronic band gap of 2D MXenes, along with ensuring their structural stability, could greatly enhance the application of these materials in optoelectronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115805"},"PeriodicalIF":2.1,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129125","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}
引用次数: 0
The polarization switching in nanoscale with an anisotropic 2D magnetic semiconductor
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-16 DOI: 10.1016/j.ssc.2024.115798
R. Komar , A. Łopion , K. Mosina , A. Söll , Z. Sofer , W. Pacuski , C. Faugeras , P. Kossacki , T. Kazimierczuk
Here we present a proof-of-concept device demonstrating the feasibility to control the light polarization using the properties of the magnetic 2D materials. The studied structure consists of a diluted magnetic semiconductor quantum well and a thin layer of CrSBr. We show that by application of the external field we can switch the sign of the polarization of the emitted light. The theoretical modeling confirms that such a switching is a direct consequence of a colossal shift of the exciton lines observed in the high energy range of the CrSBr spectra. Owing to this mechanism, the full rotation of the polarization state can be realized in a layer as thin as few hundred nanometers.
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引用次数: 0
Changes in crystal structure and resistivity of deformed germanium by high-pressure torsion
IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-12-15 DOI: 10.1016/j.ssc.2024.115804
Yoshifumi Ikoma , Keigo Yoshida , Masamichi Kohno
Single-crystal Ge(100) disks were deformed by high-pressure torsion (HPT). The sample after HPT processed at a nominal pressure of 6 GPa without anvil rotation (N = 0) consisted of diamond-cubic Ge-I, while metastable Ge-III appeared after rotating the anvils and following pressure release. The volume fraction of Ge-III increased as the number of anvil rotations (N) increased. The crystallite sizes of Ge-I and Ge-III decreased to ∼10 nm for N ≥ 50. The Ge-III phase disappeared and only Ge-I existed after annealing at 573 K. The resistivity of Ge samples decreased from 64 Ω cm to 3.5 Ω cm after compression (N = 0). The resistivity increased to ∼107 Ω cm when increasing N to 100. The decrease in resistivity for N = 0 indicated the introduction of carriers generated by lattice defects. The increase in resistivity with increasing N was due to the refinement of grains as well as to the formation of semiconducting Ge-III. No significant change in resistivity was observed after annealing. These resistivity changes observed in HPT-processed Ge were found to be different from those observed in HPT-processed Si.
{"title":"Changes in crystal structure and resistivity of deformed germanium by high-pressure torsion","authors":"Yoshifumi Ikoma ,&nbsp;Keigo Yoshida ,&nbsp;Masamichi Kohno","doi":"10.1016/j.ssc.2024.115804","DOIUrl":"10.1016/j.ssc.2024.115804","url":null,"abstract":"<div><div>Single-crystal Ge(100) disks were deformed by high-pressure torsion (HPT). The sample after HPT processed at a nominal pressure of 6 GPa without anvil rotation (<em>N</em> = 0) consisted of diamond-cubic Ge-I, while metastable Ge-III appeared after rotating the anvils and following pressure release. The volume fraction of Ge-III increased as the number of anvil rotations (<em>N</em>) increased. The crystallite sizes of Ge-I and Ge-III decreased to ∼10 nm for <em>N</em> ≥ 50. The Ge-III phase disappeared and only Ge-I existed after annealing at 573 K. The resistivity of Ge samples decreased from 64 Ω cm to 3.5 Ω cm after compression (<em>N</em> = 0). The resistivity increased to ∼10<sup>7</sup> Ω cm when increasing <em>N</em> to 100. The decrease in resistivity for <em>N</em> = 0 indicated the introduction of carriers generated by lattice defects. The increase in resistivity with increasing <em>N</em> was due to the refinement of grains as well as to the formation of semiconducting Ge-III. No significant change in resistivity was observed after annealing. These resistivity changes observed in HPT-processed Ge were found to be different from those observed in HPT-processed Si.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115804"},"PeriodicalIF":2.1,"publicationDate":"2024-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129006","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}
引用次数: 0
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Solid State Communications
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