Pub Date : 2025-09-15DOI: 10.1016/j.physe.2025.116374
Gang Liu, Shengqi Chi, Fengli Cao, Xiaodong Qiu
Based on first-principles calculations, this work predicts two novel inorganic monolayers in biphenylene network: buckled GaP and InP monolayers. The energetic, mechanical, dynamical, and thermal stabilities were confirmed via DFT and AIMD calculations. The calculated in-plane Young's modulus and Poisson's ratio of GaP are 33.4 (15.7) N/m and 0.0 (0.0), while those of InP are 25.3 (11.5) N/m and 0.2 (0.1), showing the anisotropic mechanical property. It is noted GaP monolayer is a zero Poisson's ratio material. The GaP and InP monolayers are found to be indirect and direct semiconductors, with the band gap of 2.46 and 2.40 eV at HSE06 level. And the high electron mobilities of InP monolayer (exceed ) are found, offering promising potential for the development of electronic and photoelectronic nanodevices.
{"title":"Stability, elastic and electronic properties of new stable GaP and InP monolayers in biphenylene network: A first-principles investigation","authors":"Gang Liu, Shengqi Chi, Fengli Cao, Xiaodong Qiu","doi":"10.1016/j.physe.2025.116374","DOIUrl":"10.1016/j.physe.2025.116374","url":null,"abstract":"<div><div>Based on first-principles calculations, this work predicts two novel inorganic monolayers in biphenylene network: buckled GaP and InP monolayers. The energetic, mechanical, dynamical, and thermal stabilities were confirmed via DFT and AIMD calculations. The calculated in-plane Young's modulus and Poisson's ratio of GaP are 33.4 (15.7) N/m and 0.0 (0.0), while those of InP are 25.3 (11.5) N/m and 0.2 (0.1), showing the anisotropic mechanical property. It is noted GaP monolayer is a zero Poisson's ratio material. The GaP and InP monolayers are found to be indirect and direct semiconductors, with the band gap of 2.46 and 2.40 eV at HSE06 level. And the high electron mobilities of InP monolayer (exceed <span><math><mrow><msup><mn>10</mn><mn>3</mn></msup><mspace></mspace><mi>c</mi><msup><mi>m</mi><mn>2</mn></msup><msup><mi>V</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><msup><mi>s</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>) are found, offering promising potential for the development of electronic and photoelectronic nanodevices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116374"},"PeriodicalIF":2.9,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097120","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}
First principle density functional theory was employed to investigate the physical properties and electronic transition of doped two-dimensional molybdenum disulphide (MoS2) with transition metal niobium (Nb) and vanadium (V) at varying doping concentration. The objective was to study how controlled doping affects the physical characteristics of doped MoS2for potential photodetection application. The obtained result reveal that Nb doping leads to progressive lattice expansion and rapid transition from semiconducting to metallic behavior which is attributed larger atomic radius and fewer valence electrons as compared to Mo. While V doping results in slight contraction of the lattice and a more gradual narrowing of the energy gap and retained it semiconducting nature at low and moderate doping concentration. The elastic properties result shows that Nb doping softens the material significantly than V doped which is due to weakened M − S bonding. The Band structure and total density of states analysis confirm the introduction of impurity levels and p-type character in Nb-doped systems, whereas V-doped systems show hybridization near the Fermi level with localized to semi-metallic transitions. These findings demonstrate that V doping offers a more stable and tunable route for enhancing the optoelectronic performance of MoS2, making it promising candidate for broadband photodetector.
{"title":"Doping-driven physical properties and electronic transition in 2D transition metal dichalcogenides Mo1-XAXS2 (A= [Nb, V], X = 0.25, 0.50, 0.75, 1.00): A First principle study","authors":"Magaji Ismail , Shuaibu Alhassan , Aliyu Kabiru Isiyaku , Sadik Garba Abdu , Shehu Aminu yamusa","doi":"10.1016/j.physe.2025.116373","DOIUrl":"10.1016/j.physe.2025.116373","url":null,"abstract":"<div><div>First principle density functional theory was employed to investigate the physical properties and electronic transition of doped two-dimensional molybdenum disulphide (MoS<sub>2</sub>) with transition metal niobium (Nb) and vanadium (V) at varying doping concentration. The objective was to study how controlled doping affects the physical characteristics of doped MoS<sub>2</sub>for potential photodetection application. The obtained result reveal that Nb doping leads to progressive lattice expansion and rapid transition from semiconducting to metallic behavior which is attributed larger atomic radius and fewer valence electrons as compared to Mo. While V doping results in slight contraction of the lattice and a more gradual narrowing of the energy gap and retained it semiconducting nature at low and moderate doping concentration. The elastic properties result shows that Nb doping softens the material significantly than V doped which is due to weakened M − S bonding. The Band structure and total density of states analysis confirm the introduction of impurity levels and p-type character in Nb-doped systems, whereas V-doped systems show hybridization near the Fermi level with localized to semi-metallic transitions. These findings demonstrate that V doping offers a more stable and tunable route for enhancing the optoelectronic performance of MoS<sub>2</sub>, making it promising candidate for broadband photodetector.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116373"},"PeriodicalIF":2.9,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097116","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 : 2025-09-11DOI: 10.1016/j.physe.2025.116372
Rongzhi Wang , Jin-Cheng Zheng
Two-dimensional (2D) materials have received considerable attention for next-generation technological applications due to their unique physical properties. Herein, decorated monolayers (O-V-Ga2O3-m, Co doped ZnO-m and Fe cluster@Borophene) with high visible light absorption ability and hydrogen evolution reaction (HER) catalytic performance are reported. Strain and electric field could precisely tune the optical and HER properties of O-V-Ga2O3-m, Co doped ZnO-m and Fe cluster@Borophene. It is shown that the absorption peaks in the visible region red-shift with the increasement of strain or adding electric field. Both strain and electric field can modulate the absorption peaks of decorated monolayers in the visible zone and help to obtain optimal HER performance. These features advocate effective applications of O-V-Ga2O3-m, Co doped ZnO-m and Fe cluster@Borophene in optoelectronic devices and HER electrocatalysts.
{"title":"Tunable optoelectronic and hydrogen evolution reaction properties of decorated 2D materials (Ga2O3 monolayer, ZnO monolayer and borophene)","authors":"Rongzhi Wang , Jin-Cheng Zheng","doi":"10.1016/j.physe.2025.116372","DOIUrl":"10.1016/j.physe.2025.116372","url":null,"abstract":"<div><div>Two-dimensional (2D) materials have received considerable attention for next-generation technological applications due to their unique physical properties. Herein, decorated monolayers (O-V-Ga<sub>2</sub>O<sub>3</sub>-m, Co doped ZnO-m and Fe cluster@Borophene) with high visible light absorption ability and hydrogen evolution reaction (HER) catalytic performance are reported. Strain and electric field could precisely tune the optical and HER properties of O-V-Ga<sub>2</sub>O<sub>3</sub>-m, Co doped ZnO-m and Fe cluster@Borophene. It is shown that the absorption peaks in the visible region red-shift with the increasement of strain or adding electric field. Both strain and electric field can modulate the absorption peaks of decorated monolayers in the visible zone and help to obtain optimal HER performance. These features advocate effective applications of O-V-Ga<sub>2</sub>O<sub>3</sub>-m, Co doped ZnO-m and Fe cluster@Borophene in optoelectronic devices and HER electrocatalysts.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116372"},"PeriodicalIF":2.9,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047640","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 : 2025-09-09DOI: 10.1016/j.physe.2025.116362
Guy Trambly de Laissardière , Somepalli Venkateswarlu , Ahmed Misssaoui , Ghassen Jemaï , Khouloud Chika , Javad Vahedi , Omid Faizy Namarvar , Jean-Pierre Julien , Andreas Honecker , Laurence Magaud , Jouda Jemaa Khabthani , Didier Mayou
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called “flat bands”, which are due to specific atomic order effects without electron interactions. These states are always indicative of some form of confinement and have significant consequences on the electronic structure, transport properties and magnetism of these materials. A first part is devoted to the cases where this confinement is due to the long-range geometry of the defect-free structure. We have thus studied periodic approximant structures of quasiperiodic Penrose and octagonal tilings, and twisted bilayers of graphene or transition metal dichalcogenides (TMDs) whose rotation angle between the two layers assumes a special value, called “magic angle”. In these materials, the flat bands correspond to electronic states distributed over a very large number of atoms (several hundreds or even thousands of atoms) and are very sensitive to small structural distortions such as “heterostrain”. We have shown that their electronic transport properties cannot be described by usual Bloch–Boltzmann theories, because the interband terms of the velocity operator dominate the intraband terms as far as quantum diffusion is concerned. In the case of twisted bilayer graphene, flat bands can induce a magnetic state and other electron–electron correlation effects. The second part focuses on two-dimensional nanomaterials in the presence of local point defects that cause resonant electronic states (vacancies, adsorbed atoms or molecules). We present studies on monolayer graphene, twisted or Bernal bilayer graphene, carbon nanotubes, monolayer and multilayer black phosphorene, and monolayer TMDs. A recent result is the discovery that the selective functionalization of a Bernal bilayer graphene sublattice leads to a metallic or insulating behavior depending on the functionalized sublattice type. This result, which seems to be confirmed by very recent experimental measurements, suggests that functionalization can be a key parameter to control the electronic properties of two-dimensional materials.
{"title":"Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals","authors":"Guy Trambly de Laissardière , Somepalli Venkateswarlu , Ahmed Misssaoui , Ghassen Jemaï , Khouloud Chika , Javad Vahedi , Omid Faizy Namarvar , Jean-Pierre Julien , Andreas Honecker , Laurence Magaud , Jouda Jemaa Khabthani , Didier Mayou","doi":"10.1016/j.physe.2025.116362","DOIUrl":"10.1016/j.physe.2025.116362","url":null,"abstract":"<div><div>In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called “flat bands”, which are due to specific atomic order effects without electron interactions. These states are always indicative of some form of confinement and have significant consequences on the electronic structure, transport properties and magnetism of these materials. A first part is devoted to the cases where this confinement is due to the long-range geometry of the defect-free structure. We have thus studied periodic approximant structures of quasiperiodic Penrose and octagonal tilings, and twisted bilayers of graphene or transition metal dichalcogenides (TMDs) whose rotation angle between the two layers assumes a special value, called “magic angle”. In these materials, the flat bands correspond to electronic states distributed over a very large number of atoms (several hundreds or even thousands of atoms) and are very sensitive to small structural distortions such as “heterostrain”. We have shown that their electronic transport properties cannot be described by usual Bloch–Boltzmann theories, because the interband terms of the velocity operator dominate the intraband terms as far as quantum diffusion is concerned. In the case of twisted bilayer graphene, flat bands can induce a magnetic state and other electron–electron correlation effects. The second part focuses on two-dimensional nanomaterials in the presence of local point defects that cause resonant electronic states (vacancies, adsorbed atoms or molecules). We present studies on monolayer graphene, twisted or Bernal bilayer graphene, carbon nanotubes, monolayer and multilayer black phosphorene, and monolayer TMDs. A recent result is the discovery that the selective functionalization of a Bernal bilayer graphene sublattice leads to a metallic or insulating behavior depending on the functionalized sublattice type. This result, which seems to be confirmed by very recent experimental measurements, suggests that functionalization can be a key parameter to control the electronic properties of two-dimensional materials.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116362"},"PeriodicalIF":2.9,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145097117","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 : 2025-09-06DOI: 10.1016/j.physe.2025.116363
DaiJi Tang , YuTao Liu , Han Song , Cheng Deng , Mengyuan Liu , TingHong Gao , Yongchao Liang , Qingquan Xiao , Yunjun Ruan
Two-dimensional gallium nitride (2D GaN) exhibits outstanding potential for next-generation nanoelectronic and optoelectronic devices due to its high electron mobility and tunable electronic properties. Nevertheless, its relatively low thermal conductivity can lead to localized heat accumulation, which adversely affects device performance. A feasible strategy is to construct 2D graphene/GaN heterojunction presents an effective approach to enhance thermal transport. In this paper, we trained neuroevolution potential (NEP) for accurate and efficient calculate of the thermal properties of GaN/Graphene heterojunction, this approach maintains density functional theory (DFT)-level accuracy while significantly improving computational efficiency. The NEP model achieves root-mean-square errors of 10.22 meV/atom, 203.25 meV/Å, and 60.55 meV/atom for energy, force, and virial predictions, respectively. We comprehensively validate the model through phonon dispersion, radial distribution functions, and thermal conductivity analysis. Furthermore, by integrating nonequilibrium molecular dynamics, homogeneous nonequilibrium molecular dynamics, and spectral heat current methods, we resolve the frequency-dependent phonon transport processes and quantitatively capture the transition from ballistic to diffusive regimes. The key finding is that by studying the spectral energy density and phonon lifetime, we have identified the fundamental reason for the significant alteration in the thermal transport mechanism, which graphene introduces a high-frequency channel, fundamentally enhancing the lattice thermal conductivity of the heterojunction.
{"title":"Neuroevolution potential-driven accurate and efficient discovery of Graphene/GaN heterojunctions: From ballistic-diffusive transition to thermal conductivity enhancement","authors":"DaiJi Tang , YuTao Liu , Han Song , Cheng Deng , Mengyuan Liu , TingHong Gao , Yongchao Liang , Qingquan Xiao , Yunjun Ruan","doi":"10.1016/j.physe.2025.116363","DOIUrl":"10.1016/j.physe.2025.116363","url":null,"abstract":"<div><div>Two-dimensional gallium nitride (2D GaN) exhibits outstanding potential for next-generation nanoelectronic and optoelectronic devices due to its high electron mobility and tunable electronic properties. Nevertheless, its relatively low thermal conductivity can lead to localized heat accumulation, which adversely affects device performance. A feasible strategy is to construct 2D graphene/GaN heterojunction presents an effective approach to enhance thermal transport. In this paper, we trained neuroevolution potential (NEP) for accurate and efficient calculate of the thermal properties of GaN/Graphene heterojunction, this approach maintains density functional theory (DFT)-level accuracy while significantly improving computational efficiency. The NEP model achieves root-mean-square errors of 10.22 meV/atom, 203.25 meV/Å, and 60.55 meV/atom for energy, force, and virial predictions, respectively. We comprehensively validate the model through phonon dispersion, radial distribution functions, and thermal conductivity analysis. Furthermore, by integrating nonequilibrium molecular dynamics, homogeneous nonequilibrium molecular dynamics, and spectral heat current methods, we resolve the frequency-dependent phonon transport processes and quantitatively capture the transition from ballistic to diffusive regimes. The key finding is that by studying the spectral energy density and phonon lifetime, we have identified the fundamental reason for the significant alteration in the thermal transport mechanism, which graphene introduces a high-frequency channel, fundamentally enhancing the lattice thermal conductivity of the heterojunction.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116363"},"PeriodicalIF":2.9,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020742","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 : 2025-09-06DOI: 10.1016/j.physe.2025.116358
Arneet Kaur , Pradip Nandi , Abir De Sarkar
In the quest for efficient energy conversion materials, we investigate piezoelectric properties of tin nitride halide (SnNX) through strategic design of vertical and lateral SnNCl/SnNBr heterostructures, using first-principles calculations. Two vertical configurations (HB-I and HB-II), based on the choice of the basal atomic layer (SnNBr or SnNCl), are studied with six stacking sequences featuring parallel and antiparallel orientations. The interlayer registry index highlights the dominant role of interface interactions in determining the energy landscape. HB-II configuration exhibits a type-II band alignment for all stacking orders (AA, AB, AC). While only the AC stacking order of HB-I displays a type-II band alignment, which correlates with the reversal in the direction of charge polarization. Lateral heterostructures composed of eight-unit cells of SnNCl and SnNBr [(SnNCl)8/(SnNBr)8] are also constructed along armchair and zigzag directions, revealing mixed band alignment at the interfaces. A comprehensive analysis indicates that interfacial charge polarization critically determines the piezoelectric response. The out-of-plane piezoelectric strain coefficient, reaches 90 p.m./V in the vertical heterostructure, comparable to leading bulk perovskites. Our findings provide a deeper understanding of band alignment and piezoelectricity in SnNCl/SnNBr heterostructures, paving the way for future experimental efforts to design advanced 2D energy conversion materials with tailored properties.
{"title":"Charge polarization-driven type-II band alignment and enhanced piezoelectricity in tin nitride halide heterostructures","authors":"Arneet Kaur , Pradip Nandi , Abir De Sarkar","doi":"10.1016/j.physe.2025.116358","DOIUrl":"10.1016/j.physe.2025.116358","url":null,"abstract":"<div><div>In the quest for efficient energy conversion materials, we investigate piezoelectric properties of tin nitride halide (SnNX) through strategic design of vertical and lateral SnNCl/SnNBr heterostructures, using first-principles calculations. Two vertical configurations (HB-I and HB-II), based on the choice of the basal atomic layer (SnNBr or SnNCl), are studied with six stacking sequences featuring parallel and antiparallel orientations. The interlayer registry index highlights the dominant role of interface interactions in determining the energy landscape. HB-II configuration exhibits a type-II band alignment for all stacking orders (AA, AB, AC). While only the AC stacking order of HB-I displays a type-II band alignment, which correlates with the reversal in the direction of charge polarization. Lateral heterostructures composed of eight-unit cells of SnNCl and SnNBr [(SnNCl)<sub>8</sub>/(SnNBr)<sub>8</sub>] are also constructed along armchair and zigzag directions, revealing mixed band alignment at the interfaces. A comprehensive analysis indicates that interfacial charge polarization critically determines the piezoelectric response. The out-of-plane piezoelectric strain coefficient, <span><math><mrow><msub><mi>d</mi><mn>33</mn></msub></mrow></math></span> reaches 90 p.m./V in the vertical heterostructure, comparable to leading bulk perovskites. Our findings provide a deeper understanding of band alignment and piezoelectricity in SnNCl/SnNBr heterostructures, paving the way for future experimental efforts to design advanced 2D energy conversion materials with tailored properties.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116358"},"PeriodicalIF":2.9,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145061261","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 : 2025-09-05DOI: 10.1016/j.physe.2025.116361
Weiyin Li , Ruiyong Shang , Hao Feng , Meng Wang , Tongli Wei
The adsorption properties of C2H4 gas molecules on Aun/Agn/Cun (n = 1–3)-graphene (Gp) substrates were investigated theoretically based on density functional theory. The results show that the most stable loading sites on graphene for Aun/Agn/Cun (n = 1–3, except for the Ag atom) clusters are the top sites, and the most stable loading site on graphene for the Ag atom is the bridge site. The Cu clusters are chemically loaded onto graphene, and the remaining clusters are physically loaded onto graphene. The adsorption of C2H4 on Ag-Gp is physical, and C2H4 is chemically adsorbed on the remaining systems by generating a new chemical bond. The adsorption abilities for the C2H4 molecule are in the following order: Cu-Gp > Au-Gp > Ag-Gp; Au2-Gp > Cu2-Gp > Ag2-Gp; Au3-Gp > Cu3-Gp > Ag3-Gp. Among the clusters studied, the Au3-Gp system has the strongest adsorption effect, and the Ag-cluster-loaded graphene shows the least adsorptive capacity for the C2H4 molecule. The Cu-Gp system has the best sensitivity and the Ag-Gp system has the fastest recovery time for C2H4.
{"title":"Adsorption, electronic, and sensing properties of C2H4 on Au/Ag/Cu-graphene: A density functional theory study","authors":"Weiyin Li , Ruiyong Shang , Hao Feng , Meng Wang , Tongli Wei","doi":"10.1016/j.physe.2025.116361","DOIUrl":"10.1016/j.physe.2025.116361","url":null,"abstract":"<div><div>The adsorption properties of C<sub>2</sub>H<sub>4</sub> gas molecules on Au<sub><em>n</em></sub>/Ag<sub><em>n</em></sub>/Cu<sub><em>n</em></sub> (<em>n</em> = 1–3)-graphene (Gp) substrates were investigated theoretically based on density functional theory. The results show that the most stable loading sites on graphene for Au<sub><em>n</em></sub>/Ag<sub><em>n</em></sub>/Cu<sub><em>n</em></sub> (<em>n</em> = 1–3, except for the Ag atom) clusters are the top sites, and the most stable loading site on graphene for the Ag atom is the bridge site. The Cu clusters are chemically loaded onto graphene, and the remaining clusters are physically loaded onto graphene. The adsorption of C<sub>2</sub>H<sub>4</sub> on Ag-Gp is physical, and C<sub>2</sub>H<sub>4</sub> is chemically adsorbed on the remaining systems by generating a new chemical bond. The adsorption abilities for the C<sub>2</sub>H<sub>4</sub> molecule are in the following order: Cu-Gp > Au-Gp > Ag-Gp; Au<sub>2</sub>-Gp > Cu<sub>2</sub>-Gp > Ag<sub>2</sub>-Gp; Au<sub>3</sub>-Gp > Cu<sub>3</sub>-Gp > Ag<sub>3</sub>-Gp. Among the clusters studied, the Au<sub>3</sub>-Gp system has the strongest adsorption effect, and the Ag-cluster-loaded graphene shows the least adsorptive capacity for the C<sub>2</sub>H<sub>4</sub> molecule. The Cu-Gp system has the best sensitivity and the Ag-Gp system has the fastest recovery time for C<sub>2</sub>H<sub>4</sub>.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116361"},"PeriodicalIF":2.9,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047639","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 : 2025-09-03DOI: 10.1016/j.physe.2025.116356
L.S. Lima
Open quantum systems that interact with external environment, leading to non-unitary dynamics are a intriguing topic in recent years. The effective Hermitian Hamiltonian has always a higher dimension than the corresponding non-Hermitian model. In this paper, we investigate quantum correlations and entanglement in some one-dimensional non-Hermitian (NH) quantum systems such as non-Hermitian Tomonaga–Luttinger liquids model. We used effective field theory and bosonization, finite-size scaling approach in conformal field theory to verify the effect of non-Hermitian terms or weak dissipation on entanglement measure of mixed state given by the entanglement negativity . Moreover, we analyze entanglement in the quenched Luttinger liquid model with non-Hermitian interaction, which yields supersonic modes and dominant superconducting correlations as well as spin-charge separation.
{"title":"Quantum correlations, entanglement spectrum in non-Hermitian Tomonaga–Luttinger liquids","authors":"L.S. Lima","doi":"10.1016/j.physe.2025.116356","DOIUrl":"10.1016/j.physe.2025.116356","url":null,"abstract":"<div><div>Open quantum systems that interact with external environment, leading to non-unitary dynamics are a intriguing topic in recent years. The effective Hermitian Hamiltonian has always a higher dimension than the corresponding non-Hermitian model. In this paper, we investigate quantum correlations and entanglement in some one-dimensional non-Hermitian (NH) quantum systems such as non-Hermitian Tomonaga–Luttinger liquids model. We used effective field theory and bosonization, finite-size scaling approach in conformal field theory to verify the effect of non-Hermitian terms or weak dissipation on entanglement measure of mixed state given by the entanglement negativity <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>N</mi></mrow></msub></math></span>. Moreover, we analyze entanglement in the quenched Luttinger liquid model with non-Hermitian interaction, which yields supersonic modes and dominant superconducting correlations as well as spin-charge separation.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"174 ","pages":"Article 116356"},"PeriodicalIF":2.9,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004202","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 : 2025-09-02DOI: 10.1016/j.physe.2025.116360
Mengying Zhao , Xiaozhe Zhang , Wenfeng Yu , Hong Li
In the field of semiconductor devices, the contact characteristics between metal and semiconductor play a crucial role in determining device performance. Though first-principles calculations, systematic investigations on two prominent monolayer (ML) transition metal dichalcogenide (TMD) semiconductors, namely MoS2 and WS2, coupled with four ML MXene metals, are conducted. The TMD/MXene vertical heterojunctions exhibit van der Waals (vdW) type interactions, ensuring that the band structures of each component are well preserved. The formation of heterojunctions induces charge redistribution, which shifts the Fermi level. In the studied TMD/MXene vertical heterojunctions, the Fermi level shifts to the conduction or valence band edges of the ML semiconductor. Consequently, ML Zr2NF2 and Zr2N(OH)2 are identified as suitable n-type Ohmic contact electrodes for ML MoS2 and WS2, while ML Mo2CO2 serves as an effective p-type Ohmic contact electrode.
{"title":"MXenes for n- and p-type Ohmic contacts with Monolayer MoS2 and WS2: A first-principles study","authors":"Mengying Zhao , Xiaozhe Zhang , Wenfeng Yu , Hong Li","doi":"10.1016/j.physe.2025.116360","DOIUrl":"10.1016/j.physe.2025.116360","url":null,"abstract":"<div><div>In the field of semiconductor devices, the contact characteristics between metal and semiconductor play a crucial role in determining device performance. Though first-principles calculations, systematic investigations on two prominent monolayer (ML) transition metal dichalcogenide (TMD) semiconductors, namely MoS<sub>2</sub> and WS<sub>2</sub>, coupled with four ML MXene metals, are conducted. The TMD/MXene vertical heterojunctions exhibit van der Waals (vdW) type interactions, ensuring that the band structures of each component are well preserved. The formation of heterojunctions induces charge redistribution, which shifts the Fermi level. In the studied TMD/MXene vertical heterojunctions, the Fermi level shifts to the conduction or valence band edges of the ML semiconductor. Consequently, ML Zr<sub>2</sub>NF<sub>2</sub> and Zr<sub>2</sub>N(OH)<sub>2</sub> are identified as suitable <em>n</em>-type Ohmic contact electrodes for ML MoS<sub>2</sub> and WS<sub>2</sub>, while ML Mo<sub>2</sub>CO<sub>2</sub> serves as an effective <em>p</em>-type Ohmic contact electrode.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"174 ","pages":"Article 116360"},"PeriodicalIF":2.9,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004203","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 : 2025-08-31DOI: 10.1016/j.physe.2025.116359
Xin Han, Guoliang Wang, Zhaoyang Liu, Yanyan Yuan, Rui Lan
In this work, by modulating the stacking period of the individual GeTe and Sb2Te3 layers, a balance between electrical conductivity and Seebeck coefficient can be achieved to maximize the thermoelectric efficiency through the synergistic effect of material design flexibility and interface engineering. The coupling of acoustic and optical branches in the phonon dispersion of Sb2Te3, along with the presence of multi-carrier pockets in the band structure of GeTe, offers theoretical support for constructing a multilayer structure. The multilayer films sustain the two-phase structure composed of Sb2Te3 and GeTe phases. As the period number increases, there is an increase in optical band gap and carrier concentration, and a decrease in resistivity. The layered interface and nanocrystalline boundary inside the multilayer films are important scattering sources and significantly reduce the carrier mobility. In addition, nano-multilayer films modulate the carrier concentration to maintain an optimal order of 1019∼1020 cm−3. The maximum power factor of GeTe/Sb2Te3 multilayer films obtained is 1081 μW/mK2 at 473 K for single-period film. The power factor unexpectedly decreases as the number of periods in the film increases, which could be attributed to the enhanced thickness leading to higher carrier concentration and reduced nano scale effect.
{"title":"Enhanced thermoelectric properties in multilayer-modulated GeTe/Sb2Te3 films","authors":"Xin Han, Guoliang Wang, Zhaoyang Liu, Yanyan Yuan, Rui Lan","doi":"10.1016/j.physe.2025.116359","DOIUrl":"10.1016/j.physe.2025.116359","url":null,"abstract":"<div><div>In this work, by modulating the stacking period of the individual GeTe and Sb<sub>2</sub>Te<sub>3</sub> layers, a balance between electrical conductivity and Seebeck coefficient can be achieved to maximize the thermoelectric efficiency through the synergistic effect of material design flexibility and interface engineering. The coupling of acoustic and optical branches in the phonon dispersion of Sb<sub>2</sub>Te<sub>3</sub>, along with the presence of multi-carrier pockets in the band structure of GeTe, offers theoretical support for constructing a multilayer structure. The multilayer films sustain the two-phase structure composed of Sb<sub>2</sub>Te<sub>3</sub> and GeTe phases. As the period number increases, there is an increase in optical band gap and carrier concentration, and a decrease in resistivity. The layered interface and nanocrystalline boundary inside the multilayer films are important scattering sources and significantly reduce the carrier mobility. In addition, nano-multilayer films modulate the carrier concentration to maintain an optimal order of 10<sup>19</sup>∼10<sup>20</sup> cm<sup>−3</sup>. The maximum power factor of GeTe/Sb<sub>2</sub>Te<sub>3</sub> multilayer films obtained is 1081 μW/mK<sup>2</sup> at 473 K for single-period film. The power factor unexpectedly decreases as the number of periods in the film increases, which could be attributed to the enhanced thickness leading to higher carrier concentration and reduced nano scale effect.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"174 ","pages":"Article 116359"},"PeriodicalIF":2.9,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144925296","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