Physica B-condensed Matter最新文献

Tunable electronic and chemical properties of Fe@Sin clusters: Potential in nanoelectronics and sensing, a DFT-based study Fe@Sin簇的可调谐电子和化学性质：纳米电子学和传感的潜力，一项基于dft的研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-10 DOI: 10.1016/j.physb.2025.417604

Muthu Kumar , Anusha Rajan , Prince Makarios Paul S , Vikash Mishra , Ravi Kumar Trivedi

{"title":"Tunable electronic and chemical properties of Fe@Sin clusters: Potential in nanoelectronics and sensing, a DFT-based study","authors":"Muthu Kumar , Anusha Rajan , Prince Makarios Paul S , Vikash Mishra , Ravi Kumar Trivedi","doi":"10.1016/j.physb.2025.417604","DOIUrl":"10.1016/j.physb.2025.417604","url":null,"abstract":"<div><div>We present a comprehensive <strong>Density Functional Theory (DFT)</strong> study on the structural, electronic, and chemical properties of <strong>Fe-doped silicon clusters (Fe@Si<sub>n</sub>, n = 1</strong>–<strong>10)</strong> to understand their stability and potential applications in <strong>nanoelectronics and catalysis</strong>. The <strong>binding energy (BE)</strong> analysis reveals that Fe@Si<sub>7</sub>, and <strong>Fe@Si<sub>8</sub> exhibits the high stability</strong>, attributed to strong Fe-Si interactions. Additionally, the <strong>second-order energy difference (Δ<sup>2</sup>E)</strong> highlights Fe@Si<sub>4</sub>, Fe@Si<sub>7</sub> indicating enhanced nature. The <strong>HOMO-LUMO gap trends</strong> suggest a transition from <strong>semiconducting to metallic behavior</strong> which further confirmed through density of states analysis. <strong>Electron affinity (EA) and ionization potential (IP) calculations</strong> indicate that Fe@Si<sub>6</sub> and Fe@Si<sub>7</sub> possess <strong>strong charge storage and redox activity</strong>, making them promising candidates for <strong>catalysis and energy storage applications</strong>. Furthermore, the <strong>chemical potential (μ) and hardness (η) trends</strong> confirm Fe@Si<sub>8</sub> as the most stable cluster, whereas Fe@Si<sub>7</sub> is highly reactive and may be suitable for <strong>chemical sensing or catalytic applications</strong>. These findings provide crucial insights into the <strong>tunability of Fe@Si<sub>n</sub> clusters</strong>, paving the way for their potential use in <strong>nanoelectronic devices, catalysis, and energy storage, and sensing applications.</strong></div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417604"},"PeriodicalIF":2.8,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597429","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 for electronic and optical properties of silicon doped with transition metals (Ti, V, Cr) 过渡金属（Ti， V, Cr）掺杂硅的电子和光学性质第一性原理分析

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-09 DOI: 10.1016/j.physb.2025.417602

Song Huang , Anmin Wu , Yong Zhou , Wei Zhang , Xiaohui Ma , Wentan Fang , Xiaolin Chen , Weiqing Gao , Qiang Wu

{"title":"First-principles analysis for electronic and optical properties of silicon doped with transition metals (Ti, V, Cr)","authors":"Song Huang , Anmin Wu , Yong Zhou , Wei Zhang , Xiaohui Ma , Wentan Fang , Xiaolin Chen , Weiqing Gao , Qiang Wu","doi":"10.1016/j.physb.2025.417602","DOIUrl":"10.1016/j.physb.2025.417602","url":null,"abstract":"<div><div>Silicon, a material of significant value in the fields of optoelectronics and microelectronics, has experienced a marked increase in demand for its use in silicon photonics. Driven by the increasing demand, various materials, especially transition metals, have been doped into the silicon lattice to enhance its photon sensitivity and expand its infrared applications. In this study, the electronic and optical properties of three popular transition metals (Ti, V, Cr) doped silicon (M − Si) are systematically investigated using first-principles calculations. The atomic structures, formation energies, energy band structures, and spectral absorption characteristics of M − Si at various doping concentrations and occupied positions are examined. The results show that a substantial sub-bandgap absorption can be augmented by intermediate band (IB) assistant photon transition and hybridization of IB with CB or VB. The enhancement in sub-bandgap absorption is influenced by the variation of bandwidths and positions of the IB induced by different doping elements and occupations. The study further concluded that Ti is more suitable for silicon doping due to its combination of a deep-level impurity property, lowest formation energy, and the most significant sub-bandgap absorption. The present study provides both guidance and theoretical basis for the experimental fabrication of optimized transition metal-doped silicon materials.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417602"},"PeriodicalIF":2.8,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597612","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

Tuning the optical and dielectric properties of silver phosphate glass ceramics via Fe2O3 incorporation 通过Fe2O3掺入调整磷酸银玻璃陶瓷的光学和介电性能

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-09 DOI: 10.1016/j.physb.2025.417601

A.A. Zaki , F. Salman , R.M. Khalil

{"title":"Tuning the optical and dielectric properties of silver phosphate glass ceramics via Fe2O3 incorporation","authors":"A.A. Zaki , F. Salman , R.M. Khalil","doi":"10.1016/j.physb.2025.417601","DOIUrl":"10.1016/j.physb.2025.417601","url":null,"abstract":"<div><div>This study explores the optical and electrical properties of [Fe<sub>2</sub>O<sub>3</sub>]<sub>x</sub>-[AgPO<sub>3</sub>] <sub>(x-1)</sub> glass ceramics (x = 0, 20, 30, 40 mol%) synthesized by melt-quenching. Optical parameters such as refractive index, dispersion energy, and optical conductivity were evaluated using UV–Vis–NIR spectroscopy. Notably, the 20 mol% Fe<sub>2</sub>O<sub>3</sub>-doped sample exhibited strong light–matter interaction in the visible range, indicating its suitability for optoelectronic applications. Dielectric measurements, performed across a wide frequency range (20 Hz–10 MHz) at room temperature, revealed a giant dielectric constant (∼10<sup>6</sup>) at low frequencies, attributed to interfacial polarization and ion migration. The AC conductivity and relaxation behaviour were governed by the mobility of Ag<sup>+</sup> and Fe<sup>2+</sup> ions. A strong interaction between the optical and dielectric characteristics was observed, confirming the role of the hybrid network in enhancing both photon absorption and ionic mobility. These results highlight the potential of the 20 % Fe<sub>2</sub>O<sub>3</sub>–AgPO<sub>3</sub> composition for use in optoelectronic devices, high-frequency capacitors, and energy storage systems.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417601"},"PeriodicalIF":2.8,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587933","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

Nickel to nickel oxide: A scalable two-step electrochemical approach for transparent and porous thin film fabrication 镍到氧化镍：透明和多孔薄膜制造的可扩展两步电化学方法

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-08 DOI: 10.1016/j.physb.2025.417597

Erdem Tevfik Özdemir , Mustafa Erol

{"title":"Nickel to nickel oxide: A scalable two-step electrochemical approach for transparent and porous thin film fabrication","authors":"Erdem Tevfik Özdemir , Mustafa Erol","doi":"10.1016/j.physb.2025.417597","DOIUrl":"10.1016/j.physb.2025.417597","url":null,"abstract":"<div><div>In this study, a two-step electrochemical approach was employed to fabricate transparent and porous nickel oxide (NiO) thin films on indium tin oxide glass substrates. Initially, nickel thin films were electrodeposited from Watt's solution utilizing a two-electrode configuration under varying current densities (0.25–2 mA/cm<sup>2</sup>) and deposition times (15–60 s). The deposited films were subsequently anodized in an ethylene glycol-based electrolyte under controlled voltages (4–6 V) and anodization times (1–7 h) to achieve porous NiO structures. The structural, morphological, optical, and electrical properties of the films were characterized using a range of analytical methods, including X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, UV–Vis spectroscopy, Hall effect measurements, and contact angle analysis. The results indicate that optimized anodization at 4V for extended durations yielded highly porous, well-adherent NiO films with enhanced transparency (>80 %) and p-type conductivity (hole mobility up to 36.03 cm<sup>2</sup>/Vs). The electrochemical approach is scalable, cost-effective and environmentally friendly, and offers promising applications in electrochromic devices, transparent electrodes and energy storage systems.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417597"},"PeriodicalIF":2.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587931","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

3D-printed CQD-reinforced copper composites: Preparation and photocatalytic characteristics 3d打印cqd增强铜复合材料：制备及其光催化特性

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-08 DOI: 10.1016/j.physb.2025.417593

Han Lai, Wenwen Sun, Yang Zhao, Xin Ban, Jiamu Li, Aijia Sun, Huayi Li, Zhengchun Yang, Peng Pan, Jie He, Rui Zhang

{"title":"3D-printed CQD-reinforced copper composites: Preparation and photocatalytic characteristics","authors":"Han Lai, Wenwen Sun, Yang Zhao, Xin Ban, Jiamu Li, Aijia Sun, Huayi Li, Zhengchun Yang, Peng Pan, Jie He, Rui Zhang","doi":"10.1016/j.physb.2025.417593","DOIUrl":"10.1016/j.physb.2025.417593","url":null,"abstract":"<div><div>In this study, we fabricated carbon quantum dot (CQD)-modified Cu/Cu<sub>x</sub>O hybrid photocatalysts via direct-writing 3D printing. Characterization confirmed uniform CQD dispersion on the material surface. The CQD-Cu/Cu<sub>x</sub>O composite exhibited exceptional photocatalytic activity, degrading 94.1 % of methyl orange (MO) within 150 min (absorbance drop: 1.2669 → 0.0742) under visible light—significantly outperforming the CQD-free counterpart (62.3 % degradation) with a 31.8 % enhancement. This improvement stems from synergistic mechanisms: (1) CQDs broaden visible-light absorption and promote photogenerated charge separation to boost quantum efficiency, and (2) π-π interactions between CQDs’ aromatic structure and MO enhance dye adsorption. The 3D-printed catalyst retained 80.8 % efficiency over four reuse cycles, demonstrating superior recoverability while mitigating recyclability challenges and secondary pollution risks. This work pioneers CQD integration in 3D-printed Cu-based composites for sustainable, high-performance photocatalytic wastewater treatment.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417593"},"PeriodicalIF":2.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587925","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

Synthesis, structural characterization, and magnetic properties of Ce and Sb doped Co-Ni-Cd-Cu ferrite nanoparticles Ce和Sb掺杂Co-Ni-Cd-Cu铁氧体纳米粒子的合成、结构表征和磁性能

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-08 DOI: 10.1016/j.physb.2025.417591

Mohammad Almousawi , Amani Aridi , Malak Yasser El Sayed , Alaa M. Abdallah , Wafic Labban , Roland Habchi , Ramadan Awad

{"title":"Synthesis, structural characterization, and magnetic properties of Ce and Sb doped Co-Ni-Cd-Cu ferrite nanoparticles","authors":"Mohammad Almousawi , Amani Aridi , Malak Yasser El Sayed , Alaa M. Abdallah , Wafic Labban , Roland Habchi , Ramadan Awad","doi":"10.1016/j.physb.2025.417591","DOIUrl":"10.1016/j.physb.2025.417591","url":null,"abstract":"<div><div>This research studies the effect of rare-earth Cerium (Ce) and metalloid Antimony (Sb) doping on the structural and magnetic properties of Co-Ni-Cd-Cu-ferrite, prepared by the co-precipitation method. The composition of the samples is Co<sub>0.3</sub>Ni<sub>0.3</sub>Cd<sub>0.2</sub>Cu<sub>0.2</sub>Fe<sub>1.8</sub>Ce<sub>0.2-x</sub>Sb<sub>x</sub>O<sub>4</sub> with 0<x < 0.12. XRD revealed the phase formation of spinel structure with minority of hematite phase. Upon doping, the crystallite sizes decreased, and the lattice constant increased. The FTIR spectra showed two vibrational frequency bands of tetrahedral and octahedral sites. SEM and TEM analyses indicated the formation of cubic shapes with rounded-edge particles. The sample's polycrystalline nature was revealed by concentric circles in SAED. EDX revealed homogeneous distribution of elements and XPS indicated multivalent Ce and Sb<sup>3+</sup> replacing Fe<sup>3+</sup> ions. VSM measurements depicted narrow hysteresis loops at low magnetic field, revealing weak-ferromagnetic nature. Then, they were fitted to five models of the law of approach-to-saturation. The model with equation <span><math><mrow><mi>M</mi><mo>=</mo><msub><mi>M</mi><mi>s</mi></msub><mrow><mo>(</mo><mrow><mn>1</mn><mo>−</mo><mfrac><mn>1</mn><mn>15</mn></mfrac><mo>×</mo><mfrac><msubsup><mi>H</mi><mi>A</mi><mn>2</mn></msubsup><mrow><msup><mi>H</mi><mfrac><mn>1</mn><mn>2</mn></mfrac></msup><mrow><mo>(</mo><mrow><msup><mi>H</mi><mfrac><mn>3</mn><mn>2</mn></mfrac></msup><mo>+</mo><msubsup><mi>H</mi><mi>R</mi><mfrac><mn>3</mn><mn>2</mn></mfrac></msubsup></mrow><mo>)</mo></mrow></mrow></mfrac></mrow><mo>)</mo></mrow><mo>+</mo><mi>χ</mi><mi>H</mi></mrow></math></span>, was well-fitted to the experimental data.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417591"},"PeriodicalIF":2.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587930","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

Density functional theory study on thermodynamic oxidative behaviour of the TiFe hydrogen storage alloy TiFe贮氢合金热力学氧化行为的密度泛函理论研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-07 DOI: 10.1016/j.physb.2025.417584

K.W. Kang, A.X. Li, K.J. Chen, Y.M. Wang, G. Li

{"title":"Density functional theory study on thermodynamic oxidative behaviour of the TiFe hydrogen storage alloy","authors":"K.W. Kang, A.X. Li, K.J. Chen, Y.M. Wang, G. Li","doi":"10.1016/j.physb.2025.417584","DOIUrl":"10.1016/j.physb.2025.417584","url":null,"abstract":"<div><div>TiFe hydrogen storage alloy, composed of Ti and Fe, shows strong potential for hydrogen storage applications. This study uses density functional theory to investigate hydrogen adsorption and surface oxidation behaviors under service conditions. Results reveal that Ti-terminated surfaces, particularly at bridge and hcp sites, exhibit higher hydrogen adsorption energies than Fe-terminated surfaces. Population and electronic structure analyses show that adsorption energy is primarily influenced by the symmetry of the hydrogen position, bonding configuration, and charge transfer, with symmetry and bonding playing dominant roles. For oxidation behavior, simulations at various adsorption sites indicate that the Ti-Ti-Fe triple vacancy offers the highest oxygen adsorption capacity, followed by the Ti-Ti bridge site, while the Fe-Fe bridge site shows the weakest adsorption. These findings enhance understanding of hydrogen adsorption mechanisms and offer guidance for designing improved TiFe-based hydrogen storage materials with enhanced environmental durability.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417584"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572588","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

Effects of DC glow discharge air plasma treatment on structural, optical, and dielectric characteristics of Nd0.9Gd0.1FeO3 直流辉光放电空气等离子体处理对Nd0.9Gd0.1FeO3结构、光学和介电特性的影响

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-07 DOI: 10.1016/j.physb.2025.417598

Prafulla Kumar Pradhan , A.B. Panda , Anwesh Ray , G.K. Mishra , N.K. Mohanty

{"title":"Effects of DC glow discharge air plasma treatment on structural, optical, and dielectric characteristics of Nd0.9Gd0.1FeO3","authors":"Prafulla Kumar Pradhan , A.B. Panda , Anwesh Ray , G.K. Mishra , N.K. Mohanty","doi":"10.1016/j.physb.2025.417598","DOIUrl":"10.1016/j.physb.2025.417598","url":null,"abstract":"<div><div>The well-known orthoferrite Nd<sub>0.9</sub>Gd<sub>0.1</sub>FeO<sub>3</sub> samples were prepared using solid state reaction methods. The effect of plasma irradiation with different doses (10W, 20W, and 30W) on the structural, optical, and dielectric properties had been discussed in this work. The plasma treated Nd<sub>0.9</sub>Gd<sub>0.1</sub>FeO<sub>3</sub> sample exhibited more active in surface modification than that of the untreated sample. The absorption spectra and optical band gap of plasma treated sample can be affected due to surface modification. The dielectric spectroscopy showed dose-dependent changes in the dielectric constant and loss tangent at various temperatures and frequencies. The impact of plasma treatment power on dielectric properties revealed optimal results at 20W. At this power level, samples exhibited high dielectric constant values and low tangent loss compared to treatments at both 10W and 30W. From the analysis of the results, it showed that 20W DC power created favorable conditions for particle agglomeration on the surface.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417598"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587932","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

Unveiling the synergistic impact of asymmetric oxygen doping and biaxial strain on the photoelectric properties of GaSe/MoS2 heterojunctions: A first-principles study 揭示不对称氧掺杂和双轴应变对GaSe/MoS2异质结光电性能的协同影响：第一性原理研究

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-07 DOI: 10.1016/j.physb.2025.417583

Zilian Tian , Lu Yang , Hang Yang , Yao Dong , Wei Zhao

{"title":"Unveiling the synergistic impact of asymmetric oxygen doping and biaxial strain on the photoelectric properties of GaSe/MoS2 heterojunctions: A first-principles study","authors":"Zilian Tian , Lu Yang , Hang Yang , Yao Dong , Wei Zhao","doi":"10.1016/j.physb.2025.417583","DOIUrl":"10.1016/j.physb.2025.417583","url":null,"abstract":"<div><div>A systematic investigation was conducted into the electronic structure and optical property regulation mechanisms of GaSe/MoS<sub>2</sub> heterojunctions. The investigation was based on first-principles calculations. The built-in electric field induced by interfacial electron migration was significantly enhanced under combined O doping and strain regulation. This enhancement has been demonstrated to result in improved charge separation efficiency. Applying biaxial tensile strain to the doped system has resulted in a transition from an indirect bandgap to a direct bandgap. The bandgap value has gradually decreased from 0.98 eV (eV) at 2 % strain to 0.59 eV at 8 % strain.Conversely, compressive strain initially reduces the bandgap value of the doped system and subsequently causes it to increase gradually, reaching a maximum of 1.55 eV. Furthermore, optical analysis demonstrates that O doping exerts a suppressive effect on enhancing optical peak intensity through precisely calibrating electronic states. Strain instigates red shifts in absorption and reflection peaks, modulating the energy level distribution and expanding the photoresponse range. This study unveils a practical approach to regulating the optical properties of two-dimensional heterojunctions through the synergistic effects of doping and strain, thus providing significant references for designing efficient optoelectronic devices. Furthermore, it provides a theoretical basis for applying GaSe/MoS<sub>2</sub> heterojunctions in optoelectronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417583"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597428","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

Parasitic absorption of zinc oxide as a transparent conductive oxide layer for silicon heterojunction solar cells 寄生吸收氧化锌作为透明导电氧化层用于硅异质结太阳能电池

IF 2.8 3区物理与天体物理

Physica B-condensed Matter Pub Date : 2025-07-07 DOI: 10.1016/j.physb.2025.417594

C.Q. Wang , C. Wen , B. Li , M. Chen , Y. Ren , Q.Y. Dai

{"title":"Parasitic absorption of zinc oxide as a transparent conductive oxide layer for silicon heterojunction solar cells","authors":"C.Q. Wang , C. Wen , B. Li , M. Chen , Y. Ren , Q.Y. Dai","doi":"10.1016/j.physb.2025.417594","DOIUrl":"10.1016/j.physb.2025.417594","url":null,"abstract":"<div><div>ZnO, due to its low cost, good electrical conductivity, and excellent light transmittance, is ideal for use as the transparent conductive oxide (TCO) layer of Si heterojunctions with intrinsic thin-layer (HJT) solar cells. However, it leads to a strong parasitic absorption in the ultraviolet (UV) band. Effectively utilizing the photogenerated carriers induced by UV light in ZnO is expected to enhance the UV photon conversion potential and improve the power conversion efficiency (<em>PCE</em>) of HJT solar cells. Here, the Silvaco software was used to numerically and theoretically investigate ZnO/<em>a</em>-Si(n)/<em>a</em>-Si(i)/<em>c</em>-Si(p)/<em>a</em>-Si(i)/<em>a</em>-Si(p) solar cells. By varying key parameters of the ZnO film, the performance of the HJT solar cells could be changed, and the factors affecting the utilization of the carriers generated in ZnO were investigated. It was found that the photogenerated carriers in ZnO can be utilized. Nevertheless, the diffusion of the photogenerated holes in ZnO is affected by the potential barrier at the ZnO/<em>a</em>-Si heterojunction. Increasing the donor concentration and decreasing the electron affinity of ZnO reduce this barrier, leading to an increase in the external quantum efficiency in the UV band and short-circuit current. Furthermore, although a thicker ZnO layer results in enhanced UV absorption, it promotes the diffusion of the photogenerated holes into Si, which is more sensitive to the width of the barrier. This study provides theoretical reference for reducing the parasitic UV absorption of ZnO as a TCO layer, which is of significance for enhancing the UV <em>PCE</em> of HJT cells and reducing production costs.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"715 ","pages":"Article 417594"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587935","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