Physica B-condensed Matter最新文献

英文中文

Non-Arrhenius migration and structural evolution of a faceted grain boundary in Ni-Cu alloy under shock-loading: Molecular dynamics simulations

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-21 DOI: 10.1016/j.physb.2025.417072

Nitin Kishore Rawat , Sandeep Kumar Singh , Ankur Chaurasia , Naman Jain , Abhishek Kumar Mishra , Akarsh Verma

Understanding the dynamic behavior of a material under high stress is critical in developing durable materials for extreme environments and defence applications. Taking this as the motivation, the authors have utilized molecular dynamics simulations to investigate the behavior of a binary Nickel-Copper (Ni-Cu) alloy under shock-loading conditions, which exhibits significant compressive deformation and abrupt stress fronts. In particular, the effect of shock-loading on a special faceted Σ3 [111] 60° {11 8 5} grain boundary (GB) incorporated in the Ni-Cu alloy domain was predicted. Varying solute concentrations and temperatures were the other parameters considered in this investigation. Interestingly, we observed non-Arrhenius (anti-thermal) GB migration behavior for this particular faceted Σ3 GB under shock-loading conditions. This non-Arrhenius behavior was found to be diminishing with the increase in the solute content. Our findings also indicated that higher solute concentrations reduced the GB mobility (due to the solute drag phenomenon), which resulted in enhanced shock resistance. Additionally, the presence of solute stabilized the GB, which further enhanced the shock resistance ability of the material. Common neighbour analysis of the configurations revealed a shock-induced phase transition from the face-centered cubic (FCC) structure to hexagonal close-packed (HCP) and body-centered cubic (BCC) structures. This FCC-to-BCC transition was facilitated by the stacking faults that acted as the nucleation sites for the BCC phase. These phase transformations were more pronounced in pure nickel than in the Ni-Cu alloys.

{"title":"Non-Arrhenius migration and structural evolution of a faceted grain boundary in Ni-Cu alloy under shock-loading: Molecular dynamics simulations","authors":"Nitin Kishore Rawat , Sandeep Kumar Singh , Ankur Chaurasia , Naman Jain , Abhishek Kumar Mishra , Akarsh Verma","doi":"10.1016/j.physb.2025.417072","DOIUrl":"10.1016/j.physb.2025.417072","url":null,"abstract":"<div><div>Understanding the dynamic behavior of a material under high stress is critical in developing durable materials for extreme environments and defence applications. Taking this as the motivation, the authors have utilized molecular dynamics simulations to investigate the behavior of a binary Nickel-Copper (Ni-Cu) alloy under shock-loading conditions, which exhibits significant compressive deformation and abrupt stress fronts. In particular, the effect of shock-loading on a special faceted Σ3 [111] 60° {11 8 5} grain boundary (GB) incorporated in the Ni-Cu alloy domain was predicted. Varying solute concentrations and temperatures were the other parameters considered in this investigation. Interestingly, we observed non-Arrhenius (anti-thermal) GB migration behavior for this particular faceted Σ3 GB under shock-loading conditions. This non-Arrhenius behavior was found to be diminishing with the increase in the solute content. Our findings also indicated that higher solute concentrations reduced the GB mobility (due to the solute drag phenomenon), which resulted in enhanced shock resistance. Additionally, the presence of solute stabilized the GB, which further enhanced the shock resistance ability of the material. Common neighbour analysis of the configurations revealed a shock-induced phase transition from the face-centered cubic (FCC) structure to hexagonal close-packed (HCP) and body-centered cubic (BCC) structures. This FCC-to-BCC transition was facilitated by the stacking faults that acted as the nucleation sites for the BCC phase. These phase transformations were more pronounced in pure nickel than in the Ni-Cu alloys.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"704 ","pages":"Article 417072"},"PeriodicalIF":2.8,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511611","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}

引用次数: 0

Breaking the limits of HEMT performance: InGaN channel and back barrier engineering

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-21 DOI: 10.1016/j.physb.2025.417069

Wagma Hidayat, Muhammad Usman

This simulation study explores the impact of indium composition on high-electron-mobility transistors (HEMTs) with an InGaN channel as well as an InGaN back barrier. The study comprises two sections. Firstly, four HEMT devices with variable indium content, such as 5 %, 7 %, 9 %, and 11 %, in the InGaN channel are analyzed. The energy band diagram, electron concentration, field distribution, and drain properties are examined. As the indium concentration increases from 5 % to 11 %, the drain current increases significantly from 1.450 A/mm to 2.275 A/mm, and the on-resistance decreases from 1.70 Ω mm to 1.40 Ω mm. Secondly, three back barrier designs with indium compositions of 17 %, 25 %, and 33 % are integrated with the 11 % indium channel HEMT device. The two-dimensional electron gas (2DEG) confinement is enhanced by using InGaN as a back barrier with variable indium concentration. Different drain curves, transfer properties, and transconductance curves are discussed by comparing HEMTs, with and without the back barrier. The device without a back barrier shows a peak transconductance of 384 mS/mm while the device with an In_0.33Ga_0.67N back barrier shows a peak transconductance of 326 mS/mm. These findings demonstrate the potential of strategically designed back barriers and variable indium concentration to fine-tune the performance of InGaN-based HEMTs for demanding power electronic applications.

{"title":"Breaking the limits of HEMT performance: InGaN channel and back barrier engineering","authors":"Wagma Hidayat, Muhammad Usman","doi":"10.1016/j.physb.2025.417069","DOIUrl":"10.1016/j.physb.2025.417069","url":null,"abstract":"<div><div>This simulation study explores the impact of indium composition on high-electron-mobility transistors (HEMTs) with an InGaN channel as well as an InGaN back barrier. The study comprises two sections. Firstly, four HEMT devices with variable indium content, such as 5 %, 7 %, 9 %, and 11 %, in the InGaN channel are analyzed. The energy band diagram, electron concentration, field distribution, and drain properties are examined. As the indium concentration increases from 5 % to 11 %, the drain current increases significantly from 1.450 A/mm to 2.275 A/mm, and the on-resistance decreases from 1.70 Ω mm to 1.40 Ω mm. Secondly, three back barrier designs with indium compositions of 17 %, 25 %, and 33 % are integrated with the 11 % indium channel HEMT device. The two-dimensional electron gas (2DEG) confinement is enhanced by using InGaN as a back barrier with variable indium concentration. Different drain curves, transfer properties, and transconductance curves are discussed by comparing HEMTs, with and without the back barrier. The device without a back barrier shows a peak transconductance of 384 mS/mm while the device with an In<sub>0.33</sub>Ga<sub>0.67</sub>N back barrier shows a peak transconductance of 326 mS/mm. These findings demonstrate the potential of strategically designed back barriers and variable indium concentration to fine-tune the performance of InGaN-based HEMTs for demanding power electronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417069"},"PeriodicalIF":2.8,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511886","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}

引用次数: 0

An analytical investigation of a two-electron quantum dot in a quartic anharmonic potential

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-21 DOI: 10.1016/j.physb.2025.417014

Soumen Das, Swapan Mandal

The analytical solutions for two-electron quantum dots (TEQD) are mostly obtained for harmonic confinement. The inclusion of anharmonic terms in the present investigation is certainly a new one for TEQD. The Hamiltonian and hence the Schrodinger equation of TEQD subject to the anharmonic potential is constructed. The Hamiltonian is separable in the centre-of-mass (CM) and relative coordinates. The Schrodinger equations are solved analytically in Cartesian and spherical polar coordinates. The cubic polynomial equation involving the equilibrium position of the CM

R_{0}

in spherical polar coordinate is solved by the Cardan method. The TEQD subject to the effective potential in the relative coordinate exhibits a stable minimum. The equilibrium distance between TEQD obeys a polynomial equation of sixth order. The corresponding sixth-order polynomial reduces to two polynomial equations of order three (Cardan equation). Finally, these two Cardan equations are solved analytically to obtain the equilibrium distance between two electrons in TEQD.

{"title":"An analytical investigation of a two-electron quantum dot in a quartic anharmonic potential","authors":"Soumen Das, Swapan Mandal","doi":"10.1016/j.physb.2025.417014","DOIUrl":"10.1016/j.physb.2025.417014","url":null,"abstract":"<div><div>The analytical solutions for two-electron quantum dots (TEQD) are mostly obtained for harmonic confinement. The inclusion of anharmonic terms in the present investigation is certainly a new one for TEQD. The Hamiltonian and hence the Schrodinger equation of TEQD subject to the anharmonic potential is constructed. The Hamiltonian is separable in the centre-of-mass (CM) and relative coordinates. The Schrodinger equations are solved analytically in Cartesian and spherical polar coordinates. The cubic polynomial equation involving the equilibrium position of the CM <span><math><msub><mrow><mi>R</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span> in spherical polar coordinate is solved by the Cardan method. The TEQD subject to the effective potential in the relative coordinate exhibits a stable minimum. The equilibrium distance between TEQD obeys a polynomial equation of sixth order. The corresponding sixth-order polynomial reduces to two polynomial equations of order three (Cardan equation). Finally, these two Cardan equations are solved analytically to obtain the equilibrium distance between two electrons in TEQD.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"705 ","pages":"Article 417014"},"PeriodicalIF":2.8,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508636","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}

引用次数: 0

First-principles investigation of structural, elastic, anisotropic, dynamic, electronic, thermo-physical, and optical properties of two-dimensional trigonal M2N (M = V, Nb, Ta) compounds for advanced technological applications

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-21 DOI: 10.1016/j.physb.2025.417070

Sümeyra Yamçıçıer

In this study, the structural, mechanical, elastic, electronic, optical, and thermophysical properties of two-dimensional trigonal M₂N (M = V, Nb, Ta) compounds have been investigated using first-principles calculations based on density functional theory. The optimized lattice parameters were found to be a = b = 2.861, 3.142, and 3.085 Å, c = 4.390, 4.412 and 4.840 Å for V₂N, Nb₂N, and Ta₂N, respectively, which are in good agreement with available theoretical data. The formation enthalpies of −1.10 eV/atom (V₂N), −0.99 eV/atom (Nb₂N), and −0.72 eV/atom (Ta₂N) confirm their thermodynamic stability. The elastic constants fulfil the Born stability criteria, and the bulk modulus, shear modulus, and Young's modulus values indicate high mechanical hardness. The B/G ratios (1.76–2.42) suggest that all compounds exhibit ductile behaviour. The electronic band structure confirms the metallic nature of the M₂N compounds, with density of states analysis revealing the dominance of transition metal d-states near the Fermi level. The phonon dispersion curves do not contain any negative frequencies, ensuring dynamic stability. Optical properties show a high reflectivity in the ultraviolet region, indicating potential for optoelectronic and coating applications. These results suggest that M₂N compounds are promising materials for mechanical, thermal, and electronic device applications.

{"title":"First-principles investigation of structural, elastic, anisotropic, dynamic, electronic, thermo-physical, and optical properties of two-dimensional trigonal M2N (M = V, Nb, Ta) compounds for advanced technological applications","authors":"Sümeyra Yamçıçıer","doi":"10.1016/j.physb.2025.417070","DOIUrl":"10.1016/j.physb.2025.417070","url":null,"abstract":"<div><div>In this study, the structural, mechanical, elastic, electronic, optical, and thermophysical properties of two-dimensional trigonal M<sub>2</sub>N (M = V, Nb, Ta) compounds have been investigated using first-principles calculations based on density functional theory. The optimized lattice parameters were found to be a = b = 2.861, 3.142, and 3.085 Å, c = 4.390, 4.412 and 4.840 Å for V<sub>2</sub>N, Nb<sub>2</sub>N, and Ta<sub>2</sub>N, respectively, which are in good agreement with available theoretical data. The formation enthalpies of −1.10 eV/atom (V<sub>2</sub>N), −0.99 eV/atom (Nb<sub>2</sub>N), and −0.72 eV/atom (Ta<sub>2</sub>N) confirm their thermodynamic stability. The elastic constants fulfil the Born stability criteria, and the bulk modulus, shear modulus, and Young's modulus values indicate high mechanical hardness. The B/G ratios (1.76–2.42) suggest that all compounds exhibit ductile behaviour. The electronic band structure confirms the metallic nature of the M<sub>2</sub>N compounds, with density of states analysis revealing the dominance of transition metal d-states near the Fermi level. The phonon dispersion curves do not contain any negative frequencies, ensuring dynamic stability. Optical properties show a high reflectivity in the ultraviolet region, indicating potential for optoelectronic and coating applications. These results suggest that M<sub>2</sub>N compounds are promising materials for mechanical, thermal, and electronic device applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"704 ","pages":"Article 417070"},"PeriodicalIF":2.8,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143479934","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}

引用次数: 0

First-principles analysis of strain -dependent optoelectronic and magnetic properties of ZnO and Ni(II)-doped ZnO nanowires

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-20 DOI: 10.1016/j.physb.2025.417058

Muhammad Sheraz Khan , Bingsuo Zou

This study investigates the optoelectronic and magnetic properties of ZnO nanowires subjected to strain using first-principles calculations. The findings reveal that the bandgap of ZnO nanowires decreases under tensile strain and initially widens under compressive strain, transitioning to an indirect bandgap beyond 6 % strain. Ni substitution is energetically most favorable at the nanowire surface, enhancing ferromagnetic interactions and resulting in a Curie temperature of 634 K, which varies with strain. Mechanical strain also affects optical properties, with compressive strain causing a blue shift and tensile strain leading to a red shift in absorption bands. Ni doping improves optical properties by introducing impurity states within the bandgap, enabling fine-tuning of these properties, especially in the visible light range. This study establishes a correlation between spin-spin interactions and optical behavior, supporting the design of spintronic devices and photovoltaic systems using Ni-doped ZnO nanowires for energy conversion and storage.

引用次数: 0

Study of the electronic structure and optical absorption spectrum of the gold aromatic toroid D6h−Au42

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-20 DOI: 10.1016/j.physb.2025.417018

Gennadiy Ivanovich Mironov

The electronic structure of the toroid

D_{6 h} - {A u}_{42}

is studied within the framework of the Hubbard Hamiltonian in the approximation of static fluctuations. An expression for the Fourier transform of the Green's function, the poles of which determine the energy spectrum of the nanocluster under consideration, is obtained. The energy spectrum of the

D_{6 h} - {A u}_{42}

toroid indicates that the nanosystem is in a metallic state. Graphical representations of the equation for the chemical potential and the density of state of electrons are presented. The spectrum of optical absorption is shown, the energies of direct optical transitions

D_{6 h} - {A u}_{42}

are 0.95 eV, 1.24 eV, 1.39 eV, are in the near infrared region. The energy of the ground state is calculated for the electrically neutral as well as for the positively and negatively charged ions of the toroid. The possibility of using of the investigated toroid from Au atoms for the diagnostics and treatment of cancer is shown.

{"title":"Study of the electronic structure and optical absorption spectrum of the gold aromatic toroid D6h−Au42","authors":"Gennadiy Ivanovich Mironov","doi":"10.1016/j.physb.2025.417018","DOIUrl":"10.1016/j.physb.2025.417018","url":null,"abstract":"<div><div>The electronic structure of the toroid <span><math><mrow><msub><mi>D</mi><mrow><mn>6</mn><mi>h</mi></mrow></msub><mo>−</mo><msub><mrow><mi>A</mi><mi>u</mi></mrow><mn>42</mn></msub></mrow></math></span> is studied within the framework of the Hubbard Hamiltonian in the approximation of static fluctuations. An expression for the Fourier transform of the Green's function, the poles of which determine the energy spectrum of the nanocluster under consideration, is obtained. The energy spectrum of the <span><math><mrow><msub><mi>D</mi><mrow><mn>6</mn><mi>h</mi></mrow></msub><mo>−</mo><msub><mrow><mi>A</mi><mi>u</mi></mrow><mn>42</mn></msub></mrow></math></span> toroid indicates that the nanosystem is in a metallic state. Graphical representations of the equation for the chemical potential and the density of state of electrons are presented. The spectrum of optical absorption is shown, the energies of direct optical transitions <span><math><mrow><msub><mi>D</mi><mrow><mn>6</mn><mi>h</mi></mrow></msub><mo>−</mo><msub><mrow><mi>A</mi><mi>u</mi></mrow><mn>42</mn></msub></mrow></math></span> are 0.95 eV, 1.24 eV, 1.39 eV, are in the near infrared region. The energy of the ground state is calculated for the electrically neutral as well as for the positively and negatively charged ions of the toroid. The possibility of using of the investigated toroid from Au atoms for the diagnostics and treatment of cancer is shown.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"704 ","pages":"Article 417018"},"PeriodicalIF":2.8,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511612","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}

引用次数: 0

Cation distribution and magnetism study in the Mg0.5Ni0.5NdxFe2-xO4(x=0, 0.01, 0.03, 0.05) spinel system based on Mössbauer spectroscopy

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-20 DOI: 10.1016/j.physb.2025.417055

Le Zhou , Yiren Wu , Jiangbo Yang , Zheng Li , Zeyi Lu , Min Liu

This study successfully synthesized Mg_0.5Ni_0.5Fe_2-xNd_xO₄(x = 0, 0.01, 0.03, 0.05) spinel ferrites using the sol-gel method. X-ray diffraction analysis revealed that doping with Nd³⁺ enhanced lattice distortion, and a secondary NdFeO₃ phase emerged at higher concentrations. Mössbauer spectroscopy analysis revealed that Nd³⁺ doping modified the distribution of metal cations within the samples and yielded theoretical values for the samples' magnetic moments. Magnetic analysis indicated that magnetic parameters, including saturation magnetization, remanence, and coercivity, displayed irregular variations with increasing Nd³⁺ concentration, peaking at x = 0.03, while the presence of the NdFeO₃ secondary phase induced abnormal changes. These irregular variations may be attributed to the combined effects of microscopic magnetic mechanisms regulating the sample's magnetic response, such as lattice structure, metal cation distribution, the Yafet-Kittel spin canting effect, and the presence of the NdFeO₃ secondary phase.

{"title":"Cation distribution and magnetism study in the Mg0.5Ni0.5NdxFe2-xO4(x=0, 0.01, 0.03, 0.05) spinel system based on Mössbauer spectroscopy","authors":"Le Zhou , Yiren Wu , Jiangbo Yang , Zheng Li , Zeyi Lu , Min Liu","doi":"10.1016/j.physb.2025.417055","DOIUrl":"10.1016/j.physb.2025.417055","url":null,"abstract":"<div><div>This study successfully synthesized Mg<sub>0.5</sub>Ni<sub>0.5</sub>Fe<sub>2-<em>x</em></sub>Nd<sub><em>x</em></sub>O<sub>4</sub>(<em>x</em> = 0, 0.01, 0.03, 0.05) spinel ferrites using the sol-gel method. X-ray diffraction analysis revealed that doping with Nd<sup>3+</sup> enhanced lattice distortion, and a secondary NdFeO<sub>3</sub> phase emerged at higher concentrations. Mössbauer spectroscopy analysis revealed that Nd<sup>3+</sup> doping modified the distribution of metal cations within the samples and yielded theoretical values for the samples' magnetic moments. Magnetic analysis indicated that magnetic parameters, including saturation magnetization, remanence, and coercivity, displayed irregular variations with increasing Nd<sup>3+</sup> concentration, peaking at <em>x</em> = 0.03, while the presence of the NdFeO<sub>3</sub> secondary phase induced abnormal changes. These irregular variations may be attributed to the combined effects of microscopic magnetic mechanisms regulating the sample's magnetic response, such as lattice structure, metal cation distribution, the Yafet-Kittel spin canting effect, and the presence of the NdFeO<sub>3</sub> secondary phase.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"704 ","pages":"Article 417055"},"PeriodicalIF":2.8,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488017","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}

引用次数: 0

Photovoltaic characteristics of Au/n-Si Schottky structure with an interface of polyvinyl alcohol (PVA) thin film doped by erbium oxide (Er2O3) nanoparticles

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-20 DOI: 10.1016/j.physb.2025.417044

Ferhat Hanife

This paper investigates the photovoltaic properties of a Schottky photodiode (SPD) with an Au/PVA:Er₂O₃/n-Si structure under dark and various light intensities. An Er₂O₃-doped PVA thin film is used as an interlayer in a metal-nanocomposite-semiconductor (MNS) configuration. Techniques like XRD, AFM, UV–Vis, FTIR, and ATR characterize the Er₂O₃ nanostructure and PVA:Er₂O₃ composite. Key photovoltaic parameters like leakage current (I₀), potential barrier height (ΦB₀), ideality factor (n), resistances (Rs/Rsh), density of surface/interface states (N_ss), photocurrent (Iph), photosensitivity (S), responsivity (R), and detectivity (D∗) are analyzed. Increased light intensity raises I₀ and n values while reducing ΦB₀ and Rs. Linear photocurrent behavior is observed in Iph-P graphs at zero bias. The PVA:Er₂O₃ nanocomposite enhances photosensitivity (1.04 × 10⁴), responsivity (3.89 A/W), and detectivity (3 × 10¹¹ Jones). According to these findings, the Au/PVA:Er₂O₃/n-Si structure demonstrates a suitable photo-response and might appropriately take the position of conventional MS-type SPDs in photovoltaic and optoelectronic applications.

{"title":"Photovoltaic characteristics of Au/n-Si Schottky structure with an interface of polyvinyl alcohol (PVA) thin film doped by erbium oxide (Er2O3) nanoparticles","authors":"Ferhat Hanife","doi":"10.1016/j.physb.2025.417044","DOIUrl":"10.1016/j.physb.2025.417044","url":null,"abstract":"<div><div>This paper investigates the photovoltaic properties of a Schottky photodiode (SPD) with an Au/PVA:Er<sub>2</sub>O<sub>3</sub>/n-Si structure under dark and various light intensities. An Er<sub>2</sub>O<sub>3</sub>-doped PVA thin film is used as an interlayer in a metal-nanocomposite-semiconductor (MNS) configuration. Techniques like XRD, AFM, UV–Vis, FTIR, and ATR characterize the Er<sub>2</sub>O<sub>3</sub> nanostructure and PVA:Er<sub>2</sub>O<sub>3</sub> composite. Key photovoltaic parameters like leakage current (I<sub>0</sub>), potential barrier height (ΦB<sub>0</sub>), ideality factor (n), resistances (Rs/Rsh), density of surface/interface states (N<sub>ss</sub>), photocurrent (Iph), photosensitivity (S), responsivity (R), and detectivity (D∗) are analyzed. Increased light intensity raises I<sub>0</sub> and n values while reducing ΦB<sub>0</sub> and Rs. Linear photocurrent behavior is observed in Iph-P graphs at zero bias. The PVA:Er<sub>2</sub>O<sub>3</sub> nanocomposite enhances photosensitivity (1.04 × 10<sup>4</sup>), responsivity (3.89 A/W), and detectivity (3 × 10<sup>11</sup> Jones). According to these findings, the Au/PVA:Er<sub>2</sub>O<sub>3</sub>/n-Si structure demonstrates a suitable photo-response and might appropriately take the position of conventional MS-type SPDs in photovoltaic and optoelectronic applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"704 ","pages":"Article 417044"},"PeriodicalIF":2.8,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143479935","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}

引用次数: 0

Correlating structural and electronic properties with energy dissipation, polarization dynamics, and dielectric responses in V2O5-NiO-Sb2O3 micro-ceramics

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-19 DOI: 10.1016/j.physb.2025.417010

Melethil Sabna , Peediyekkal Jayaram , K. Safna , S. Sreedevi , Faheema S

Complex oxides V_2-xNi_2xSb_xO_5-δ (0.05≤x ≤ 0.08) were synthesized via solid-state reaction. XRD confirmed the dominant orthorhombic V₂O₅ phase with minor NiV₂O₆ and SbVO₄ phases. XPS analysis revealed V⁵⁺, Sb³⁺, and Ni²⁺ oxidation states. A blue shift in the reflectance edge with increasing Sb and Ni concentration indicates a decrease in the band gap from 2.28 eV to 2.22 eV. The electrical properties probed across a broad frequency range (10 Hz-10 MHz), revealed a strong dependence on Sb and Ni molar concentrations. At 10 Hz, the dielectric constant initially decreases from 32,359 to 6335 with increasing mole fraction (x = 0.05 to x = 0.06), then increases from 18,316 for x = 0.07 to 25,577 for x = 0.08. The tangent loss factor mirrored the trend observed in the dielectric constant, highlighting the dependence of energy dissipation and polarization dynamics on the mole fraction of Sb and Ni. Impedance analysis revealed a frequency-dependent ionic-to-electronic conductivity transition, well-described by the Almond-West formalism.

{"title":"Correlating structural and electronic properties with energy dissipation, polarization dynamics, and dielectric responses in V2O5-NiO-Sb2O3 micro-ceramics","authors":"Melethil Sabna , Peediyekkal Jayaram , K. Safna , S. Sreedevi , Faheema S","doi":"10.1016/j.physb.2025.417010","DOIUrl":"10.1016/j.physb.2025.417010","url":null,"abstract":"<div><div>Complex oxides V<sub>2-x</sub>Ni<sub>2x</sub>Sb<sub>x</sub>O<sub>5-δ</sub> (0.05≤x ≤ 0.08) were synthesized via solid-state reaction. XRD confirmed the dominant orthorhombic V<sub>2</sub>O<sub>5</sub> phase with minor NiV<sub>2</sub>O<sub>6</sub> and SbVO<sub>4</sub> phases. XPS analysis revealed V<sup>5+</sup>, Sb<sup>3+</sup>, and Ni<sup>2+</sup> oxidation states. A blue shift in the reflectance edge with increasing Sb and Ni concentration indicates a decrease in the band gap from 2.28 eV to 2.22 eV. The electrical properties probed across a broad frequency range (10 Hz-10 MHz), revealed a strong dependence on Sb and Ni molar concentrations. At 10 Hz, the dielectric constant initially decreases from 32,359 to 6335 with increasing mole fraction (x = 0.05 to x = 0.06), then increases from 18,316 for x = 0.07 to 25,577 for x = 0.08. The tangent loss factor mirrored the trend observed in the dielectric constant, highlighting the dependence of energy dissipation and polarization dynamics on the mole fraction of Sb and Ni. Impedance analysis revealed a frequency-dependent ionic-to-electronic conductivity transition, well-described by the Almond-West formalism.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"704 ","pages":"Article 417010"},"PeriodicalIF":2.8,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474487","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}

引用次数: 0

Optoelectronic, thermoelectric, and EFG of atomic nuclei of trityl-functionalized fullerene C60 using GGA and mBJ approximations

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter

Pub Date : 2025-02-19 DOI: 10.1016/j.physb.2025.417053

R. Kargar Gharieh Safa , H.A. Rahnamaye Aliabad , Hamid Reza Baghani , Evren Görkem Özdemir , A. Asadpour Arzefooni , Seyede Zeinab Sadati

Fullerene C₆₀ with high electron mobility, light absorption, and electron-accepting capability is used in the new industries and its functionalization help to improve the optoelectronic and thermoelectric of C₆₀. In this study, we have calculated the structural, optoelectronic, and thermoelectric properties of trityl-functionalized C₆₀ (C₈₁H₁₉N complex

\equiv

C₆₀- C₂H₄N- (C₆H₅)₃C⁻) using the first-principles calculations. The exchange-correlation energies are calculated by the Generalized Gradient Approximation (GGA) and the modified Becke-Johnson (mBJ) potential. The results show that C₈₁H₁₉N has an indirect bandgap of 1.17 and 1.32 eV by GGA and mBJ approximations, respectively. The optical band gap decreases with functionalizing the C₆₀ and a redshift is observed in the absorption spectra. It is found that N atoms play a key role in the physical properties of the C₈₁H₁₉N. The calculated plasmon energy and negative dielectric function values in some optical areas show that it can be used in optical devices. In comparison with GGA, obtained results by mBJ are the more accurate. The semi-classical Boltzmann transport theory is used to study the thermoelectric properties of C₈₁H₁₉N.

The calculated figure of merit ZT show that it also suitable for using in the renewable energy sources with high efficiency. Obtained results by the Electric Field Gradients (EFGs) show that the nature of charge density around C changes from a prolate to an oblate shape.

{"title":"Optoelectronic, thermoelectric, and EFG of atomic nuclei of trityl-functionalized fullerene C60 using GGA and mBJ approximations","authors":"R. Kargar Gharieh Safa , H.A. Rahnamaye Aliabad , Hamid Reza Baghani , Evren Görkem Özdemir , A. Asadpour Arzefooni , Seyede Zeinab Sadati","doi":"10.1016/j.physb.2025.417053","DOIUrl":"10.1016/j.physb.2025.417053","url":null,"abstract":"<div><div>Fullerene C<sub>60</sub> with high electron mobility, light absorption, and electron-accepting capability is used in the new industries and its functionalization help to improve the optoelectronic and thermoelectric of C<sub>60</sub>. In this study, we have calculated the structural, optoelectronic, and thermoelectric properties of trityl-functionalized C<sub>60</sub> (C<sub>81</sub>H<sub>19</sub>N complex <span><math><mrow><mo>≡</mo></mrow></math></span> C<sub>60</sub>- C<sub>2</sub>H<sub>4</sub>N- (C<sub>6</sub>H<sub>5</sub>)<sub>3</sub>C<sup>−</sup>) using the first-principles calculations. The exchange-correlation energies are calculated by the Generalized Gradient Approximation (GGA) and the modified Becke-Johnson (mBJ) potential. The results show that C<sub>81</sub>H<sub>19</sub>N has an indirect bandgap of 1.17 and 1.32 eV by GGA and mBJ approximations, respectively. The optical band gap decreases with functionalizing the C<sub>60</sub> and a redshift is observed in the absorption spectra. It is found that N atoms play a key role in the physical properties of the C<sub>81</sub>H<sub>19</sub>N. The calculated plasmon energy and negative dielectric function values in some optical areas show that it can be used in optical devices. In comparison with GGA, obtained results by mBJ are the more accurate. The semi-classical Boltzmann transport theory is used to study the thermoelectric properties of C<sub>81</sub>H<sub>19</sub>N.</div><div>The calculated figure of merit ZT show that it also suitable for using in the renewable energy sources with high efficiency. Obtained results by the Electric Field Gradients (EFGs) show that the nature of charge density around C changes from a prolate to an oblate shape.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"704 ","pages":"Article 417053"},"PeriodicalIF":2.8,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143479936","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}

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