Pub Date : 2025-12-09DOI: 10.1016/j.physe.2025.116444
A.P. Garrido , P.A. Orellana , A. Matos-Abiague
We theoretically investigate the localization properties of Majorana states (MSs) in proximitized, planar Josephson Junctions (JJs) oriented along different crystallographic orientations and in the presence of an in-plane magnetic field and Rashba and Dresselhaus spin–orbit couplings. We show that two types of MSs may emerge when the junction transits into the topological superconducting state. In one case, referred to as end-like MSs, the Majorana quasiparticles are mainly localized inside the normal region at the opposite ends of the junction. In contrast, edge-like MSs extend along the opposite edges of the system, perpendicular to the junction channel. We show how the MSs can transit from end-like to edge-like and vice versa by tuning the magnetic field strength and/or the superconducting phase difference across the junction. In the case of phase-unbiased JJs the transition may occur as the ground state phase difference self-adjusts its value when the Zeeman field is varied. We propose exploiting the extended nature of edge-like MSs as effective interconnects enabling the coupling between topological states in adjacent planar JJs. The impact of electrostatic disorder on the MSs is also analyzed.
{"title":"Majorana edge and end states in planar Josephson junctions","authors":"A.P. Garrido , P.A. Orellana , A. Matos-Abiague","doi":"10.1016/j.physe.2025.116444","DOIUrl":"10.1016/j.physe.2025.116444","url":null,"abstract":"<div><div>We theoretically investigate the localization properties of Majorana states (MSs) in proximitized, planar Josephson Junctions (JJs) oriented along different crystallographic orientations and in the presence of an in-plane magnetic field and Rashba and Dresselhaus spin–orbit couplings. We show that two types of MSs may emerge when the junction transits into the topological superconducting state. In one case, referred to as end-like MSs, the Majorana quasiparticles are mainly localized inside the normal region at the opposite ends of the junction. In contrast, edge-like MSs extend along the opposite edges of the system, perpendicular to the junction channel. We show how the MSs can transit from end-like to edge-like and vice versa by tuning the magnetic field strength and/or the superconducting phase difference across the junction. In the case of phase-unbiased JJs the transition may occur as the ground state phase difference self-adjusts its value when the Zeeman field is varied. We propose exploiting the extended nature of edge-like MSs as effective interconnects enabling the coupling between topological states in adjacent planar JJs. The impact of electrostatic disorder on the MSs is also analyzed.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116444"},"PeriodicalIF":2.9,"publicationDate":"2025-12-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Pub Date : 2025-12-05DOI: 10.1016/j.physe.2025.116437
Spyridon G. Kosionis, Alexandros Sarafidis, Emmanuel Paspalakis
We study the optical response of a semiconductor quantum dot coupled via Coulomb interaction to an ellipsoidal metal nanoparticle under weak coherent excitation. Using the density matrix formalism, we derive analytical expressions for the linear susceptibilities of both components of the hybrid nanostructure. We analyze how the dispersion and absorption spectra depend on the orientation and eccentricity of the metal nano-ellipsoid, the polarization of the incident field, and the interparticle distance. Our results highlight the precise conditions for pronounced gain enhancement without population inversion. Comparison with a quantum dot coupled to a metal nanosphere demonstrates that the observed gain enhancement originates from coherent exciton-plasmon interactions, a mechanism with direct implications for next-generation quantum devices.
{"title":"Optical response of a semiconductor quantum dot ‒ metal nano-ellipsoid hybrid system","authors":"Spyridon G. Kosionis, Alexandros Sarafidis, Emmanuel Paspalakis","doi":"10.1016/j.physe.2025.116437","DOIUrl":"10.1016/j.physe.2025.116437","url":null,"abstract":"<div><div>We study the optical response of a semiconductor quantum dot coupled via Coulomb interaction to an ellipsoidal metal nanoparticle under weak coherent excitation. Using the density matrix formalism, we derive analytical expressions for the linear susceptibilities of both components of the hybrid nanostructure. We analyze how the dispersion and absorption spectra depend on the orientation and eccentricity of the metal nano-ellipsoid, the polarization of the incident field, and the interparticle distance. Our results highlight the precise conditions for pronounced gain enhancement without population inversion. Comparison with a quantum dot coupled to a metal nanosphere demonstrates that the observed gain enhancement originates from coherent exciton-plasmon interactions, a mechanism with direct implications for next-generation quantum devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116437"},"PeriodicalIF":2.9,"publicationDate":"2025-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145840166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Pub Date : 2025-12-04DOI: 10.1016/j.physe.2025.116442
José A.S. Laranjeira , Kleuton A.L. Lima , Nicolas F. Martins , Luiz A. Ribeiro Junior , Douglas S. Galvão , Luis A. Cabral , Julio R. Sambrano
The quest for sustainable and efficient energy storage has driven the exploration of sodium-ion batteries (SIBs) as promising alternatives to lithium-ion systems. However, the larger ionic radius of sodium poses intrinsic challenges such as slow diffusion and structural strain in conventional electrode materials. As a contribution to addressing these limitations, the -Irida-graphene (-IG) is herein introduced, a novel two-dimensional (2D) carbon allotrope derived from Irida-graphene, featuring a diverse polygonal lattice of 3-, 4-, 6-, 8-, and 9-membered carbon rings. Through density functional theory and ab initio molecular dynamics simulations, -IG demonstrated remarkable thermal, dynamical, and mechanical stability, coupled with intrinsic conductive character and efficient sodium-ion mobility (energy barriers eV). Furthermore, the adsorption of sodium ions was energetically favorable, delivering an impressive predicted specific capacity of 554.5 mAh/g. The reported findings highlight -IG as a good potential anode candidate for next-generation SIBs, offering high-rate performance and structural robustness, and expanding the functional design space for advanced carbon-based electrode materials.
{"title":"β-Irida-graphene: A new 2D carbon allotrope for sodium-ion battery anodes","authors":"José A.S. Laranjeira , Kleuton A.L. Lima , Nicolas F. Martins , Luiz A. Ribeiro Junior , Douglas S. Galvão , Luis A. Cabral , Julio R. Sambrano","doi":"10.1016/j.physe.2025.116442","DOIUrl":"10.1016/j.physe.2025.116442","url":null,"abstract":"<div><div>The quest for sustainable and efficient energy storage has driven the exploration of sodium-ion batteries (SIBs) as promising alternatives to lithium-ion systems. However, the larger ionic radius of sodium poses intrinsic challenges such as slow diffusion and structural strain in conventional electrode materials. As a contribution to addressing these limitations, the <span><math><mi>β</mi></math></span>-Irida-graphene (<span><math><mi>β</mi></math></span>-IG) is herein introduced, a novel two-dimensional (2D) carbon allotrope derived from Irida-graphene, featuring a diverse polygonal lattice of 3-, 4-, 6-, 8-, and 9-membered carbon rings. Through density functional theory and <em>ab initio</em> molecular dynamics simulations, <span><math><mi>β</mi></math></span>-IG demonstrated remarkable thermal, dynamical, and mechanical stability, coupled with intrinsic conductive character and efficient sodium-ion mobility (energy barriers <span><math><mrow><mo><</mo><mn>0</mn><mo>.</mo><mn>30</mn></mrow></math></span> eV). Furthermore, the adsorption of sodium ions was energetically favorable, delivering an impressive predicted specific capacity of 554.5 mAh/g. The reported findings highlight <span><math><mi>β</mi></math></span>-IG as a good potential anode candidate for next-generation SIBs, offering high-rate performance and structural robustness, and expanding the functional design space for advanced carbon-based electrode materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116442"},"PeriodicalIF":2.9,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Pub Date : 2025-12-04DOI: 10.1016/j.physe.2025.116435
Anjali Bhattacharyya, Madhusudhana Rao N, Basit Iqbal, Purnendu Ray
Research into Diluted Magnetic Semiconductors (DMS) has experienced significant advancement over the past decade. This progress is largely attributable to the development of sophisticated synthesis techniques, which have enabled the fabrication of high-quality samples with well-characterized properties for experimental study. Consequently, DMS are widely regarded as a leading material platform for the development of spintronic devices. This study comprehensively investigates the first-principles study of SnS2 and structural, morphological, chemical, optical, and magnetic properties of hydrothermally prepared pure and Cobalt-doped SnS2 (1 %, 3 %, 5 %, 7 %) nanoparticles. X-ray diffraction analysis confirms the preservation of the hexagonal crystal phase post-doping. In contrast, Williamson-Hall (W-H) plot analysis indicates an increase in crystallite size from 32.9 nm to 66.8 nm with Co concentration. FESEM reveals a nanoflower-like morphology. X-ray photoelectron spectroscopy verifies the presence of Sn4+ and S2− states and confirms the successful incorporation of Co dopants, which exhibit mixed Co2+/Co3+ oxidation states. Optical characterization demonstrates a reduction in reflectance and a narrowing of the optical band gap from 2.26 eV to 1.56 eV with doping. Density functional theory shows that the band gap of pure SnS2 is direct. The Urbach energy, initially increasing up to 3 % Co doping, suggests a rise in structural disorder, followed by a subsequent decrease. A reduction in the refractive index from 4.62 to 3.10 indicates enhanced optical transmission, while a increase in optical and decrease in electrical conductivity is observed. The tunability of the emission wavelength across the visible spectrum, as observed in the photoluminescence (PL) spectra, is directly enabled by Co-doping. This controllability underscores the material's strong potential for application in advanced optoelectronic devices. Furthermore, the observed hysteresis loop confirms the emergence of ferromagnetic ordering upon cobalt doping. These findings collectively demonstrate that Cobalt-doped SnS2 is a promising diluted magnetic semiconductor (DMS) material, whose tunable properties make it a strong candidate for application in spintronics and multifunctional optoelectronic devices.
{"title":"Cobalt-induced Multifunctionality: Ferromagnetism and tunable optoelectronic properties in hydrothermally synthesized SnS2 nanoparticles","authors":"Anjali Bhattacharyya, Madhusudhana Rao N, Basit Iqbal, Purnendu Ray","doi":"10.1016/j.physe.2025.116435","DOIUrl":"10.1016/j.physe.2025.116435","url":null,"abstract":"<div><div>Research into Diluted Magnetic Semiconductors (DMS) has experienced significant advancement over the past decade. This progress is largely attributable to the development of sophisticated synthesis techniques, which have enabled the fabrication of high-quality samples with well-characterized properties for experimental study. Consequently, DMS are widely regarded as a leading material platform for the development of spintronic devices. This study comprehensively investigates the first-principles study of SnS<sub>2</sub> and structural, morphological, chemical, optical, and magnetic properties of hydrothermally prepared pure and Cobalt-doped SnS<sub>2</sub> (1 %, 3 %, 5 %, 7 %) nanoparticles. X-ray diffraction analysis confirms the preservation of the hexagonal crystal phase post-doping. In contrast, Williamson-Hall (W-H) plot analysis indicates an increase in crystallite size from 32.9 nm to 66.8 nm with Co concentration. FESEM reveals a nanoflower-like morphology. X-ray photoelectron spectroscopy verifies the presence of Sn<sup>4+</sup> and S<sup>2−</sup> states and confirms the successful incorporation of Co dopants, which exhibit mixed Co<sup>2+</sup>/Co<sup>3+</sup> oxidation states. Optical characterization demonstrates a reduction in reflectance and a narrowing of the optical band gap from 2.26 eV to 1.56 eV with doping. Density functional theory shows that the band gap of pure SnS<sub>2</sub> is direct. The Urbach energy, initially increasing up to 3 % Co doping, suggests a rise in structural disorder, followed by a subsequent decrease. A reduction in the refractive index from 4.62 to 3.10 indicates enhanced optical transmission, while a increase in optical and decrease in electrical conductivity is observed. The tunability of the emission wavelength across the visible spectrum, as observed in the photoluminescence (PL) spectra, is directly enabled by Co-doping. This controllability underscores the material's strong potential for application in advanced optoelectronic devices. Furthermore, the observed hysteresis loop confirms the emergence of ferromagnetic ordering upon cobalt doping. These findings collectively demonstrate that Cobalt-doped SnS<sub>2</sub> is a promising diluted magnetic semiconductor (DMS) material, whose tunable properties make it a strong candidate for application in spintronics and multifunctional optoelectronic devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116435"},"PeriodicalIF":2.9,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737372","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Pub Date : 2025-12-03DOI: 10.1016/j.physe.2025.116440
Mohammad Hossein Gholamyan , Hamed Jafarzadeh , Seyed Ebrahim Hosseini
In this manuscript, we investigate the electronic and optical properties of four graphyne nanoribbons containing square rings and compare them with those of graphene. Some bonds in the graphyne structures exhibit acetylene characteristics, and the nanoribbons appear in two edge configurations: armchair and zigzag. The calculations were performed using Density Functional Theory (DFT). Unlike graphene, certain graphyne configurations show a significant energy gap in the zigzag form, with some structures exhibiting a gap even larger than that of graphene. The range of realistic and homogeneous dielectric responses is also broader in some graphyne nanoribbons, leading to improved optical performance. The diverse properties observed in these systems suggest that graphyne nanoribbons may serve as promising candidates for future electronic and optical applications, such as transistors and sensors.
{"title":"First-principles study of the electronic and optical properties of square-ring graphyne nanoribbons","authors":"Mohammad Hossein Gholamyan , Hamed Jafarzadeh , Seyed Ebrahim Hosseini","doi":"10.1016/j.physe.2025.116440","DOIUrl":"10.1016/j.physe.2025.116440","url":null,"abstract":"<div><div>In this manuscript, we investigate the electronic and optical properties of four graphyne nanoribbons containing square rings and compare them with those of graphene. Some bonds in the graphyne structures exhibit acetylene characteristics, and the nanoribbons appear in two edge configurations: armchair and zigzag. The calculations were performed using Density Functional Theory (DFT). Unlike graphene, certain graphyne configurations show a significant energy gap in the zigzag form, with some structures exhibiting a gap even larger than that of graphene. The range of realistic and homogeneous dielectric responses is also broader in some graphyne nanoribbons, leading to improved optical performance. The diverse properties observed in these systems suggest that graphyne nanoribbons may serve as promising candidates for future electronic and optical applications, such as transistors and sensors.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116440"},"PeriodicalIF":2.9,"publicationDate":"2025-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Pub Date : 2025-12-02DOI: 10.1016/j.physe.2025.116439
Yikang Liu , Songbo Xiong , Zejiang Peng , Qiuming Liu , Mengqiu Long , Tong Chen
Two-dimensional transition metal-sulfur compound-derived materials have emerged as a significant research focus in the fields of condensed matter physics and optoelectronics, owing to their outstanding electronic, optical, thermal, and mechanical properties. In this study, we systematically investigate the electronic structures, density of states, optical properties, and optoelectronic performances of five 2D transition metal-sulfur compounds and their hydrogenation-derived monolayers, including MoS2, MoSe2, MoSSe, MoSH, and MoSeH, based on first-principles calculations. The results reveal that, under strain-free conditions, monolayer MoS2 and MoSe2 exhibit direct bandgap semiconductor characteristics with bandgap values of 1.75 eV and 1.53 eV, respectively. In contrast, the Janus MoSSe monolayer breaks the out-of-plane symmetry, resulting in the formation of an indirect bandgap of 1.21 eV, and its electronic properties undergo a semiconductor-to-metal transition under a compressive strain of 6 %. The hydrogenated derivatives MoSH and MoSeH display metallic behavior. The intrinsic MoS2, MoSe2, and MoSSe monolayers demonstrate excellent optical absorption characteristics under strain engineering. Based on these materials, p–i–n junction devices were further constructed, showing that MoS2 and MoSe2 possess strong absorption coefficients in the visible-light region, with peak values of 1.40 × 107 cm−1 and 1.14 × 107 cm−1, respectively. In comparison, MoSSe exhibits a pronounced absorption peak in the infrared region, reaching 1.59 × 107 cm−1, along with a remarkably high photoconductivity, making it a promising candidate for high-performance infrared photodetectors. Overall, this study provides a potential pathway toward the development of advanced optoelectronic devices based on these two-dimensional materials.
{"title":"Strain-tunable electronic and optoelectronic properties of 2D MoS2 and its derivatives: A DFT study","authors":"Yikang Liu , Songbo Xiong , Zejiang Peng , Qiuming Liu , Mengqiu Long , Tong Chen","doi":"10.1016/j.physe.2025.116439","DOIUrl":"10.1016/j.physe.2025.116439","url":null,"abstract":"<div><div>Two-dimensional transition metal-sulfur compound-derived materials have emerged as a significant research focus in the fields of condensed matter physics and optoelectronics, owing to their outstanding electronic, optical, thermal, and mechanical properties. In this study, we systematically investigate the electronic structures, density of states, optical properties, and optoelectronic performances of five 2D transition metal-sulfur compounds and their hydrogenation-derived monolayers, including MoS<sub>2</sub>, MoSe<sub>2</sub>, MoSSe, MoSH, and MoSeH, based on first-principles calculations. The results reveal that, under strain-free conditions, monolayer MoS<sub>2</sub> and MoSe<sub>2</sub> exhibit direct bandgap semiconductor characteristics with bandgap values of 1.75 eV and 1.53 eV, respectively. In contrast, the Janus MoSSe monolayer breaks the out-of-plane symmetry, resulting in the formation of an indirect bandgap of 1.21 eV, and its electronic properties undergo a semiconductor-to-metal transition under a compressive strain of 6 %. The hydrogenated derivatives MoSH and MoSeH display metallic behavior. The intrinsic MoS<sub>2</sub>, MoSe<sub>2</sub>, and MoSSe monolayers demonstrate excellent optical absorption characteristics under strain engineering. Based on these materials, p–i–n junction devices were further constructed, showing that MoS<sub>2</sub> and MoSe<sub>2</sub> possess strong absorption coefficients in the visible-light region, with peak values of 1.40 × 10<sup>7</sup> cm<sup>−1</sup> and 1.14 × 10<sup>7</sup> cm<sup>−1</sup>, respectively. In comparison, MoSSe exhibits a pronounced absorption peak in the infrared region, reaching 1.59 × 10<sup>7</sup> cm<sup>−1</sup>, along with a remarkably high photoconductivity, making it a promising candidate for high-performance infrared photodetectors. Overall, this study provides a potential pathway toward the development of advanced optoelectronic devices based on these two-dimensional materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116439"},"PeriodicalIF":2.9,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Pub Date : 2025-12-01DOI: 10.1016/j.physe.2025.116438
Doan M. Quang , Nguyen Q. Bau , Le T.T. Phuong , Bui D. Hoi
We investigate the thermoelectric transport properties of gapped tilted-8- borophene, a two-dimensional boron allotrope with anisotropic electronic dispersion, using the semiclassical Boltzmann transport theory within the constant relaxation time approximation. The low-energy effective Hamiltonian incorporates a tilted Dirac cone structure with an induced bandgap, tunable via strain or substrate interactions. We calculate the electrical conductivity, Seebeck coefficient, and thermopower as functions of chemical potential, energy gap, and thermal energy. Our results reveal pronounced transport anisotropy in the - and -directions, with the -direction exhibiting higher conductivity and thermopower. Increasing the bandgap enhances the Seebeck coefficient and thermopower by aligning the Fermi level with the band edges, while higher temperatures boost conductivity at the expense of the Seebeck coefficient. These findings highlight the potential of gapped 8- borophene for nanoscale thermoelectric applications.
{"title":"Tunable thermopower in gapped 8-Pmmn borophene","authors":"Doan M. Quang , Nguyen Q. Bau , Le T.T. Phuong , Bui D. Hoi","doi":"10.1016/j.physe.2025.116438","DOIUrl":"10.1016/j.physe.2025.116438","url":null,"abstract":"<div><div>We investigate the thermoelectric transport properties of gapped tilted-8-<span><math><mrow><mi>P</mi><mi>m</mi><mi>m</mi><mi>n</mi></mrow></math></span> borophene, a two-dimensional boron allotrope with anisotropic electronic dispersion, using the semiclassical Boltzmann transport theory within the constant relaxation time approximation. The low-energy effective Hamiltonian incorporates a tilted Dirac cone structure with an induced bandgap, tunable via strain or substrate interactions. We calculate the electrical conductivity, Seebeck coefficient, and thermopower as functions of chemical potential, energy gap, and thermal energy. Our results reveal pronounced transport anisotropy in the <span><math><mi>x</mi></math></span>- and <span><math><mi>y</mi></math></span>-directions, with the <span><math><mi>x</mi></math></span>-direction exhibiting higher conductivity and thermopower. Increasing the bandgap enhances the Seebeck coefficient and thermopower by aligning the Fermi level with the band edges, while higher temperatures boost conductivity at the expense of the Seebeck coefficient. These findings highlight the potential of gapped 8-<span><math><mrow><mi>P</mi><mi>m</mi><mi>m</mi><mi>n</mi></mrow></math></span> borophene for nanoscale thermoelectric applications.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116438"},"PeriodicalIF":2.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682472","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
The interfacial properties of ZrOS/Graphene and ZrSSe/Graphene heterostructures are investigated by first-principles. It is found that SeZrS/Graphene, SZrSe/Graphene, and OZrS/Graphene form n-type Schottky contacts, while SZrO/Graphene forms a p-type Schottky contact.Applying an external electric field to the heterostructures causes the Ohmic contact. We further investigate the effects of S vacancy defects and Se substitutional doping on the heterostructures. The introduction of an S vacancy converts the SZrO/Graphene from a p-type Schottky contact into an n-type quasi-ohmic contact. Furthermore, these vacancies enhance the intrinsic dipole moment in both ZrOS and ZrSSe, thereby promoting (or inhibiting) charge transfer at the heterointerface. In contrast, Se substitution introduces new energy bands within the electronic structure. These findings provide a theoretical basis for the wide range of applications of 2D heterostructures in nanoelectronic devices.
{"title":"Interfacial properties of ZrSX/Graphene(X=O,Se) heterostructures with the modulation of electric field and defect engineering","authors":"Peisong Lu, Wenjie Chen, Jingjun Chen, Xu Li, Songyang Li, Baoan Bian","doi":"10.1016/j.physe.2025.116436","DOIUrl":"10.1016/j.physe.2025.116436","url":null,"abstract":"<div><div>The interfacial properties of ZrOS/Graphene and ZrSSe/Graphene heterostructures are investigated by first-principles. It is found that SeZrS/Graphene, SZrSe/Graphene, and OZrS/Graphene form n-type Schottky contacts, while SZrO/Graphene forms a p-type Schottky contact.Applying an external electric field to the heterostructures causes the Ohmic contact. We further investigate the effects of S vacancy defects and Se substitutional doping on the heterostructures. The introduction of an S vacancy converts the SZrO/Graphene from a p-type Schottky contact into an n-type quasi-ohmic contact. Furthermore, these vacancies enhance the intrinsic dipole moment in both ZrOS and ZrSSe, thereby promoting (or inhibiting) charge transfer at the heterointerface. In contrast, Se substitution introduces new energy bands within the electronic structure. These findings provide a theoretical basis for the wide range of applications of 2D heterostructures in nanoelectronic devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116436"},"PeriodicalIF":2.9,"publicationDate":"2025-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682474","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Pub Date : 2025-11-29DOI: 10.1016/j.physe.2025.116434
Zafer Gültekin
In this work, we systematically investigate the structural, optical, and magnetic properties of undoped and Co-doped ZnO thin films prepared by the sol–gel method, supported by DFT (Quantum ESPRESSO) calculations. XRD analysis confirms the retention of the hexagonal wurtzite phase, while Co incorporation leads to c-axis expansion, reduced crystallite size, and increased microstrain and a moderate expansion along the c-axis associated with strain- and defect-mediated lattice perturbations. UV–Vis spectra reveal a band-gap narrowing and redshift, consistent with Co 3 d-derived intermediate states near the band edges. Photoelectrochemical measurements (Mott–Schottky and time-resolved photocurrent) show an increase in carrier density and enhanced photocurrent under UV illumination. VSM measurements demonstrate room-temperature ferromagnetism, and DFT reveals spin-asymmetric density of states and Co-centered magnetic moments, which provide a microscopic rationale for these experimental findings.
{"title":"Co-doped ZnO thin films: Experimental and DFT insights into structural, optical and magnetic properties","authors":"Zafer Gültekin","doi":"10.1016/j.physe.2025.116434","DOIUrl":"10.1016/j.physe.2025.116434","url":null,"abstract":"<div><div>In this work, we systematically investigate the structural, optical, and magnetic properties of undoped and Co-doped ZnO thin films prepared by the sol–gel method, supported by DFT (Quantum ESPRESSO) calculations. XRD analysis confirms the retention of the hexagonal wurtzite phase, while Co incorporation leads to c-axis expansion, reduced crystallite size, and increased microstrain and a moderate expansion along the c-axis associated with strain- and defect-mediated lattice perturbations. UV–Vis spectra reveal a band-gap narrowing and redshift, consistent with Co 3 d-derived intermediate states near the band edges. Photoelectrochemical measurements (Mott–Schottky and time-resolved photocurrent) show an increase in carrier density and enhanced photocurrent under UV illumination. VSM measurements demonstrate room-temperature ferromagnetism, and DFT reveals spin-asymmetric density of states and Co-centered magnetic moments, which provide a microscopic rationale for these experimental findings.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116434"},"PeriodicalIF":2.9,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Pub Date : 2025-11-29DOI: 10.1016/j.physe.2025.116426
Zhengqin Cao , Xiaoxiao Liao , Gang Wei , Xue Gong , Jia Wang
Endogenous volatile organic compounds (VOCs) can reflect human health status and be applied in clinical diagnosis and health monitoring. 2,3-butanediol (2,3-C4H10O2) is a characteristic VOC gas for gastric diseases. To explore potential gas-sensitive materials capable of detecting this characteristic VOC gas associated with gastric diseases, this study investigates the gas-sensing properties of nickel (Ni)-doped and cobalt (Co)-doped tungsten diselenide monolayers (TM-WSe2) towards 2,3-C4H10O2 based on density functional theory. Through the analysis of adsorption energy, adsorption distance, charge transfer, density of states, and highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO), the results indicate that Ni-doped and Co-doped tungsten diselenide monolayers may exhibit favorable gas-sensing characteristics towards 2,3-butanediol (2,3-C4H10O2), and these nanomaterials are expected to be applied in gastric diseases monitoring and clinical diagnosis.
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