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.
{"title":"Theoretical study on adsorption and gas-sensing behavior of 2,3-butanediol on Ni- and Co-doped WSe2 monolayers based on DFT","authors":"Zhengqin Cao , Xiaoxiao Liao , Gang Wei , Xue Gong , Jia Wang","doi":"10.1016/j.physe.2025.116426","DOIUrl":"10.1016/j.physe.2025.116426","url":null,"abstract":"<div><div>Endogenous volatile organic compounds (VOCs) can reflect human health status and be applied in clinical diagnosis and health monitoring. 2,3-butanediol (2,3-C<sub>4</sub>H<sub>10</sub>O<sub>2</sub>) 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-WSe<sub>2</sub>) towards 2,3-C<sub>4</sub>H<sub>10</sub>O<sub>2</sub> 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-C<sub>4</sub>H<sub>10</sub>O<sub>2</sub>), and these nanomaterials are expected to be applied in gastric diseases monitoring and clinical diagnosis.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116426"},"PeriodicalIF":2.9,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682471","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 : 2025-11-28DOI: 10.1016/j.physe.2025.116424
L. Mandhour, F. Bouhadida
We show that under compressive uniaxial deformation of the three-band lattice, the Dirac cones move toward each other, merge, and a gap opens, while the flat band remains unchanged. Consequently, the low-energy spectrum transitions from linear to quadratic dispersion, indicating the shift from massless to massive Dirac particles. Here, we theoretically investigate the tunneling properties of particles through a sharp junction in a deformed lattice, focusing on the case where the particle energy is half the junction height. We show that this transition from massless to massive particles leads to a change from omnidirectional total transmission, known as super-Klein tunneling, to omnidirectional total reflection, referred to as anti-super-Klein tunneling, in the case of the dice lattice (). For all values of , this transition manifests as a change from conventional Klein tunneling to anti-Klein tunneling.
{"title":"Klein tunneling in deformed honeycomb–dice lattice: From massless to massive particles","authors":"L. Mandhour, F. Bouhadida","doi":"10.1016/j.physe.2025.116424","DOIUrl":"10.1016/j.physe.2025.116424","url":null,"abstract":"<div><div>We show that under compressive uniaxial deformation of the three-band <span><math><mrow><mi>α</mi><mo>−</mo><msub><mrow><mi>T</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span> lattice, the Dirac cones move toward each other, merge, and a gap opens, while the flat band remains unchanged. Consequently, the low-energy spectrum transitions from linear to quadratic dispersion, indicating the shift from massless to massive Dirac particles. Here, we theoretically investigate the tunneling properties of particles through a sharp <span><math><mi>np</mi></math></span> junction in a deformed <span><math><mrow><mi>α</mi><mo>−</mo><msub><mrow><mi>T</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span> lattice, focusing on the case where the particle energy is half the junction height. We show that this transition from massless to massive particles leads to a change from omnidirectional total transmission, known as super-Klein tunneling, to omnidirectional total reflection, referred to as anti-super-Klein tunneling, in the case of the dice lattice (<span><math><mrow><mi>α</mi><mo>=</mo><mn>1</mn></mrow></math></span>). For all values of <span><math><mi>α</mi></math></span>, this transition manifests as a change from conventional Klein tunneling to anti-Klein tunneling.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116424"},"PeriodicalIF":2.9,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617268","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 : 2025-11-26DOI: 10.1016/j.physe.2025.116427
Yanyan Liu, Yan Chen
Metamaterials possess the powerful capability to manipulate electromagnetic waves and have found extensive applications in some areas such as negative refractive index, optical cloaking, and high absorption. In particular, research on the perfect solar absorbers has attracted significant attention. Here, a simple metamaterial solar absorber is designed, which consists of a Ti substrate, a Si3N4 dielectric layer, a periodically patterned layer made up of Ti-TiN-Si3N4. The research results indicate that the average absorption of the designed absorber reaches 98.9 % within the wavelength span of 280–3800 nm, and the overall absorption remains above 94 %. Ultra-wideband perfect absorption of the proposed absorber is achieved through the coupled effect of localized surface plasmon resonance (LSPR), propagating surface plasmon resonance (PSPR), magnetic resonance (MR) and cavity resonance (CR). Moreover, both polarization and large-angle incidence have a significant advantage of insensitivity on the absorber. In solar thermal systems, it achieves a total solar absorptivity of 98.8 %, with only a 1.2 % loss. Moreover, the thermal radiation efficiency reaches 99.0 % when the temperature reaches as high as 1500 K, the efficiency of photothermal conversion is 93.2 % when the temperature reaches up to 1000 K. Based on the above-mentioned results, the absorber holds excellent application prospects in related fields of solar energy. And its outstanding absorption performance can be fully utilized for driving innovation and development, thereby meeting the continuous growth of clean and renewable energy.
超材料具有强大的电磁波操纵能力，在负折射率、光学隐身、高吸收等领域有着广泛的应用。特别是对完美太阳能吸收器的研究引起了极大的关注。本文设计了一种简单的超材料太阳能吸收体，它由Ti衬底、Si3N4介电层和由Ti- tin -Si3N4组成的周期性图案层组成。研究结果表明，设计的吸收剂在280 ~ 3800 nm波长范围内的平均吸收率达到98.9%，总吸收率保持在94%以上。该吸收剂的超宽带完美吸收是通过局域表面等离子体共振（LSPR）、传播表面等离子体共振（PSPR）、磁共振（MR）和腔共振（CR）的耦合作用实现的。此外，偏振和大角度入射角对吸收器都有显著的不敏感的优点。在太阳能热系统中，它达到了98.8%的总太阳能吸收率，只有1.2%的损失。当温度达到1500 K时，热辐射效率达到99.0%，当温度达到1000 K时，光热转换效率达到93.2%。基于上述结果，该吸收体在太阳能相关领域具有良好的应用前景。充分利用其优异的吸收性能，带动创新发展，满足清洁和可再生能源的不断增长。
{"title":"A simple ultra-wideband metamaterial solar absorber with near-perfect thermal radiation","authors":"Yanyan Liu, Yan Chen","doi":"10.1016/j.physe.2025.116427","DOIUrl":"10.1016/j.physe.2025.116427","url":null,"abstract":"<div><div>Metamaterials possess the powerful capability to manipulate electromagnetic waves and have found extensive applications in some areas such as negative refractive index, optical cloaking, and high absorption. In particular, research on the perfect solar absorbers has attracted significant attention. Here, a simple metamaterial solar absorber is designed, which consists of a Ti substrate, a Si<sub>3</sub>N<sub>4</sub> dielectric layer, a periodically patterned layer made up of Ti-TiN-Si<sub>3</sub>N<sub>4.</sub> The research results indicate that the average absorption of the designed absorber reaches 98.9 % within the wavelength span of 280–3800 nm, and the overall absorption remains above 94 %. Ultra-wideband perfect absorption of the proposed absorber is achieved through the coupled effect of localized surface plasmon resonance (LSPR), propagating surface plasmon resonance (PSPR), magnetic resonance (MR) and cavity resonance (CR). Moreover, both polarization and large-angle incidence have a significant advantage of insensitivity on the absorber. In solar thermal systems, it achieves a total solar absorptivity of 98.8 %, with only a 1.2 % loss. Moreover, the thermal radiation efficiency reaches 99.0 % when the temperature reaches as high as 1500 K, the efficiency of photothermal conversion is 93.2 % when the temperature reaches up to 1000 K. Based on the above-mentioned results, the absorber holds excellent application prospects in related fields of solar energy. And its outstanding absorption performance can be fully utilized for driving innovation and development, thereby meeting the continuous growth of clean and renewable energy.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116427"},"PeriodicalIF":2.9,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617267","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 : 2025-11-25DOI: 10.1016/j.physe.2025.116425
Kai-Hua Yang , Zi-Jia Wei , Huai-Yu Wang , Bo-Yang Wang , Pin-Wei Zhou , Qian-Qian Yang
We investigate the thermoelectric performance of a quantum dot coupled to Luttinger liquid leads, focusing on the effects of intralead Coulomb interaction, dot-lead coupling, load resistance, and temperature gradient by use of the nonequilibrium Green’s function method. In the linear regime, Coulomb interactions can either enhance or suppress the power factor depending on system parameters, and a high figure of merit can be achieved via interaction-induced energy filtering even with broad resonance widths. Strong interactions lead to monotonic increases in efficiency and a shift of optimal power output towards stronger coupling. In the nonlinear regime, we reveal a trade-off: stronger interactions increase efficiency but reduce power output, while large tunneling and moderate resistance optimize power. At weak coupling, Fermi liquids outperform Luttinger liquids, whereas strong coupling favors the latter. Notably, intralead interactions enable high efficiency and power over a wide parameter range. At large temperature gradients, the efficiency at maximum power can exceed the Curzon–Ahlborn limit, and the maximum efficiency can approach 90% of the Carnot limit. These results offer guidance for designing high-performance nanoscale thermoelectric devices.
{"title":"The enhancement of thermoelectric performance of a quantum heat engine based on a single quantum dot embedded in Luttinger liquid leads","authors":"Kai-Hua Yang , Zi-Jia Wei , Huai-Yu Wang , Bo-Yang Wang , Pin-Wei Zhou , Qian-Qian Yang","doi":"10.1016/j.physe.2025.116425","DOIUrl":"10.1016/j.physe.2025.116425","url":null,"abstract":"<div><div>We investigate the thermoelectric performance of a quantum dot coupled to Luttinger liquid leads, focusing on the effects of intralead Coulomb interaction, dot-lead coupling, load resistance, and temperature gradient by use of the nonequilibrium Green’s function method. In the linear regime, Coulomb interactions can either enhance or suppress the power factor depending on system parameters, and a high figure of merit can be achieved via interaction-induced energy filtering even with broad resonance widths. Strong interactions lead to monotonic increases in efficiency and a shift of optimal power output towards stronger coupling. In the nonlinear regime, we reveal a trade-off: stronger interactions increase efficiency but reduce power output, while large tunneling and moderate resistance optimize power. At weak coupling, Fermi liquids outperform Luttinger liquids, whereas strong coupling favors the latter. Notably, intralead interactions enable high efficiency and power over a wide parameter range. At large temperature gradients, the efficiency at maximum power can exceed the Curzon–Ahlborn limit, and the maximum efficiency can approach 90% of the Carnot limit. These results offer guidance for designing high-performance nanoscale thermoelectric devices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116425"},"PeriodicalIF":2.9,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145615081","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 : 2025-11-25DOI: 10.1016/j.physe.2025.116421
Xinzhu Lu , Huan Wang , Xiaojie Liu , Chengbao Yao , Yin Wang , Haitao Yin
Two-dimensional Janus MoSSe holds promise for next-generation nanoelectronics but suffers from high contact resistance at metal-semiconductor interfaces. Using density functional theory combined with non-equilibrium Green's function calculations, we systematically investigate the facet-dependent electronic and transport properties of 2H-MoSSe interfaced with Ti, Nb2C, and graphene electrodes. Results reveal that S-terminal contacts exhibit significantly lower contact resistance than Se-terminal counterparts, attributed to reduced tunneling and Schottky barriers through enhanced orbital hybridization. Nb2C/MoSSe and Ti/MoSSe form ohmic contacts, whereas graphene interfaces exhibit poor performance due to weak coupling. This work demonstrates that S-terminal exposure and strong-interaction electrodes (e.g., Ti, Nb2C) are critical for minimizing contact resistance, providing a design strategy for high-performance Janus materials-based transistors.
{"title":"Interface-dependent electronic structure and quantum transport in Janus MoSSe/metal junctions: toward low-resistance contacts for 2D nanoelectronics","authors":"Xinzhu Lu , Huan Wang , Xiaojie Liu , Chengbao Yao , Yin Wang , Haitao Yin","doi":"10.1016/j.physe.2025.116421","DOIUrl":"10.1016/j.physe.2025.116421","url":null,"abstract":"<div><div>Two-dimensional Janus MoSSe holds promise for next-generation nanoelectronics but suffers from high contact resistance at metal-semiconductor interfaces. Using density functional theory combined with non-equilibrium Green's function calculations, we systematically investigate the facet-dependent electronic and transport properties of 2H-MoSSe interfaced with Ti, Nb<sub>2</sub>C, and graphene electrodes. Results reveal that S-terminal contacts exhibit significantly lower contact resistance than Se-terminal counterparts, attributed to reduced tunneling and Schottky barriers through enhanced orbital hybridization. Nb<sub>2</sub>C/MoSSe and Ti/MoSSe form ohmic contacts, whereas graphene interfaces exhibit poor performance due to weak coupling. This work demonstrates that S-terminal exposure and strong-interaction electrodes (e.g., Ti, Nb<sub>2</sub>C) are critical for minimizing contact resistance, providing a design strategy for high-performance Janus materials-based transistors.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116421"},"PeriodicalIF":2.9,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145615083","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 : 2025-11-24DOI: 10.1016/j.physe.2025.116422
Yande Wang, Fujun Liu
Molybdenum disulfide (MoS2) exhibits electronic properties that are sensitive to morphological variations, making it a compelling candidate for tunable nanoelectronic applications. In this study, we employ first-principles calculations to systematically investigate how changes in MoS2 structure influence its atomic and electronic structure, including crystal configuration, band structure, and density of states. Our results demonstrate that morphological modifications induce significant alterations in electronic properties, offering a deeper understanding of structure-property relationships in MoS2. These theoretical insights not only elucidate the mechanisms behind structure-dependent electronic behavior but also provide a foundation for the rational design of optimized MoS2-based devices. By establishing structure as a critical tuning parameter, this work opens new pathways for advancing MoS2 applications in next-generation nanoelectronics.
{"title":"Structure-driven electronic property modulation in MoS2: Insights from first-principles calculations","authors":"Yande Wang, Fujun Liu","doi":"10.1016/j.physe.2025.116422","DOIUrl":"10.1016/j.physe.2025.116422","url":null,"abstract":"<div><div>Molybdenum disulfide (MoS<sub>2</sub>) exhibits electronic properties that are sensitive to morphological variations, making it a compelling candidate for tunable nanoelectronic applications. In this study, we employ first-principles calculations to systematically investigate how changes in MoS<sub>2</sub> structure influence its atomic and electronic structure, including crystal configuration, band structure, and density of states. Our results demonstrate that morphological modifications induce significant alterations in electronic properties, offering a deeper understanding of structure-property relationships in MoS<sub>2</sub>. These theoretical insights not only elucidate the mechanisms behind structure-dependent electronic behavior but also provide a foundation for the rational design of optimized MoS<sub>2</sub>-based devices. By establishing structure as a critical tuning parameter, this work opens new pathways for advancing MoS<sub>2</sub> applications in next-generation nanoelectronics.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"177 ","pages":"Article 116422"},"PeriodicalIF":2.9,"publicationDate":"2025-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145600506","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 : 2025-11-24DOI: 10.1016/j.physe.2025.116423
Jolanta Maksymiuk , Izabela A. Wrona , Artur P. Durajski
In this study, we conducted a thorough first-principles investigation of the structural, electronic, and optical properties of monolayer MoS modified via substitutional doping with aluminum atoms. Density functional theory (DFT) in conjunction with the random phase approximation (RPA) was utilized to investigate a comprehensive spectrum of Al concentrations, ranging from 5.5% (MoS1.89Al0.11) to a complete substitution at 50% (MoSAl). This approach was undertaken to elucidate the doping-dependent evolution of optical spectra. The results of this study demonstrate that Al incorporation induces significant lattice distortions and electronic state rearrangements, resulting in a transition from semiconducting to metallic behavior as the doping level increases. The computed frequency-dependent optical functions demonstrate a substantial enhancement in both the real and imaginary components of the dielectric function, as well as in the refractive index, extinction coefficient, and absorption coefficient. In particular, highly doped systems such as MoS1.11Al0.89 and MoSAl exhibit significantly increased absorption in the ultraviolet (UV) range, accompanied by a marked reduction in optical transmittance and enhanced reflectivity. These findings demonstrate that Al-doped MoS monolayers offer highly tunable optoelectronic characteristics and identify MoSAl as a promising candidate for ultraviolet-filtering applications. This work provides theoretical insights that may guide future experimental efforts in designing transparent optoelectronic components, UV-blocking coatings, and photodetectors based on tailored 2D materials.
{"title":"Effect of Al-doping on the optical properties of monolayer MoS2","authors":"Jolanta Maksymiuk , Izabela A. Wrona , Artur P. Durajski","doi":"10.1016/j.physe.2025.116423","DOIUrl":"10.1016/j.physe.2025.116423","url":null,"abstract":"<div><div>In this study, we conducted a thorough first-principles investigation of the structural, electronic, and optical properties of monolayer MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> modified via substitutional doping with aluminum atoms. Density functional theory (DFT) in conjunction with the random phase approximation (RPA) was utilized to investigate a comprehensive spectrum of Al concentrations, ranging from 5.5% (MoS<sub>1.89</sub>Al<sub>0.11</sub>) to a complete substitution at 50% (MoSAl). This approach was undertaken to elucidate the doping-dependent evolution of optical spectra. The results of this study demonstrate that Al incorporation induces significant lattice distortions and electronic state rearrangements, resulting in a transition from semiconducting to metallic behavior as the doping level increases. The computed frequency-dependent optical functions demonstrate a substantial enhancement in both the real and imaginary components of the dielectric function, as well as in the refractive index, extinction coefficient, and absorption coefficient. In particular, highly doped systems such as MoS<sub>1.11</sub>Al<sub>0.89</sub> and MoSAl exhibit significantly increased absorption in the ultraviolet (UV) range, accompanied by a marked reduction in optical transmittance and enhanced reflectivity. These findings demonstrate that Al-doped MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayers offer highly tunable optoelectronic characteristics and identify MoSAl as a promising candidate for ultraviolet-filtering applications. This work provides theoretical insights that may guide future experimental efforts in designing transparent optoelectronic components, UV-blocking coatings, and photodetectors based on tailored 2D materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"176 ","pages":"Article 116423"},"PeriodicalIF":2.9,"publicationDate":"2025-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145615082","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号