Varin Bakhtyar Abdullah , Botan Jawdat Abdullah , Nzar Rauf Abdullah
{"title":"Peroxide bond-driven stability and multifunctional properties of BaO2 in different crystal systems: A first-principles study using GGA and HSE06","authors":"Varin Bakhtyar Abdullah , Botan Jawdat Abdullah , Nzar Rauf Abdullah","doi":"10.1016/j.micrna.2025.208336","DOIUrl":"10.1016/j.micrna.2025.208336","url":null,"abstract":"<div><div>This study explores the stability, electronic structure, thermal, and optical properties of barium peroxide (BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) in three different crystal systems: Orthorhombic (BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-Ortho), Tetragonal (BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-Tetra), and Monoclinic (BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-Mono). Density functional theory (DFT) calculations are performed using both the GGA and HSE06 functionals. The energetic, thermal, and dynamical stabilities are evaluated through formation energy calculations, <em>ab</em>-initio molecular dynamics (AIMD) simulations, and phonon band structure analyses, respectively. A strong peroxide bond is found in BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-Mono, resulting in more localized peroxide orbitals, which typically lead to a larger band gap. In contrast, the relatively weaker peroxide bond in BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-Ortho leads to slightly delocalized peroxide orbitals, thereby reducing the band gap. The heat capacity of the most thermally stable BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-Mono structure is significantly higher than that of the other two structures, due to its higher phonon density of states at both low and high frequency ranges. The optical responses, including dielectric functions, refractive index, and optical conductivity, are also investigated. It is found that for BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-Mono, the indirect electronic band gap is very close to the optical band gap due to the flat band nature of the structure. In contrast, the optical band gaps of the other two structures are larger than their respective indirect electronic band gaps. All three BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> structures exhibit very low static dielectric constants, indicating weak electronic screening consistent with their insulating nature. These results show that BaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> could be useful for UV optoelectronic applications, particularly in high-energy devices like UV photodetectors and sensors.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208336"},"PeriodicalIF":3.0,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jiao Wang , Mengsi Liu , Hua Yang , Zao Yi , Chaojun Tang , Fan Gao , Junqiao Wang , Boxun Li
{"title":"Tunable mid-infrared ultra-wideband absorption device with annular-square open metamaterials based on VO2 phase change","authors":"Jiao Wang , Mengsi Liu , Hua Yang , Zao Yi , Chaojun Tang , Fan Gao , Junqiao Wang , Boxun Li","doi":"10.1016/j.micrna.2025.208353","DOIUrl":"10.1016/j.micrna.2025.208353","url":null,"abstract":"<div><div>We propose a thermally tunable, ultra-broadband mid-infrared metamaterial absorber based on vanadium dioxide (VO<sub>2</sub>) with a simple annular-square patterned structure. The device, composed of a Ti substrate, a SiO<sub>2</sub> spacer, and a VO<sub>2</sub> functional layer, achieves an outstanding average absorption rate of 98.19 % and a broad bandwidth of 11.67 μm (7.44–19.11 μm) covering the atmospheric window (8–14 μm) when VO<sub>2</sub> is in its metallic phase (342 K). The absorption mechanism is elucidated through impedance matching and electromagnetic field analysis, revealing a combination of localized surface plasmon resonance and Fabry-Perot resonance. The absorber's performance is dynamically tunable with temperature via the VO<sub>2</sub> phase transition and exhibits remarkable insensitivity to incident angle and polarization. Its simple three-layer structure facilitates easier fabrication compared to complex alternatives. This work provides a promising strategy for applications in infrared stealth, thermal radiation, and photothermal conversion.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208353"},"PeriodicalIF":3.0,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Tailoring electronic and magnetic properties of dodecagonal graphene via atom substitution: A DFT study","authors":"Fuat Bilican","doi":"10.1016/j.micrna.2025.208335","DOIUrl":"10.1016/j.micrna.2025.208335","url":null,"abstract":"<div><div>The two-dimensional dodecagonal graphene structure, as a member of the graphene family, exhibits unique geometric and electronic characteristics, making it a promising candidate for applications such as water purification, optoelectronic devices, and toxic gas detection. While the pristine structure is a non-magnetic semiconductor, the introduction of point defects induces magnetism and widens the band gap. Substitutional doping with group IIIA and VA elements leads to the emergence of metallic and magnetic behavior, whereas group IVA dopants preserve the semiconducting and non-magnetic nature.Notably, Fe (<span><math><mrow><mn>2</mn><mo>.</mo><mn>00</mn><mspace></mspace><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span>) and Co (<span><math><mrow><mn>1</mn><mo>.</mo><mn>00</mn><mspace></mspace><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span>) doping induce magnetism, whereas Ni doping remains non-magnetic. All calculations were performed using first-principles density functional theory (DFT). This study presents one of the first systematic investigations of the effects of group IIIA–VA and transition metal dopants on dodecagonal graphene, demonstrating the material’s tunable electronic and magnetic properties and highlighting its potential for use in spintronic and nanoelectronic applications.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208335"},"PeriodicalIF":3.0,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Recent developments in AlGaN/GaN MOSHEMTs for future high power RF electronics: A review","authors":"K. Ratna, J. Ajayan, B. Mounika","doi":"10.1016/j.micrna.2025.208339","DOIUrl":"10.1016/j.micrna.2025.208339","url":null,"abstract":"<div><div>AlGaN/GaN metal-oxide-semiconductor high-electron-mobility transistors (MOSHEMTs) have emerged as strong candidates for high-reliability applications in power electronics and radio-frequency systems. This review presents a comprehensive analysis of recent developments in MOSHEMT technology, emphasizing innovations in gate dielectric materials, device architectures, and fabrication techniques aimed at improving long-term operational stability. The integration of high-k and ferroelectric dielectrics has demonstrated enhanced gate control, reduced leakage, and improved threshold voltage tuning. Architectural modifications such as gate recessing, tri-gate structures, and dual-channel configurations have significantly contributed to performance metrics, including ON-resistance (R<sub>ON</sub>), transconductance (g<sub>m</sub>), and breakdown voltage (V<sub>BR</sub>). The review further addresses reliability challenges posed by thermal stress, bias-induced degradation, and radiation exposure, outlining strategies such as surface passivation, optimized annealing, and material selection to mitigate failure mechanisms. The advancements summarized in this work underscore the growing potential of AlGaN/GaN MOSHEMTs in delivering high-efficiency, robust solutions for modern microelectronic systems operating in demanding environments.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208339"},"PeriodicalIF":3.0,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
E. Benítez-Flores , J. Vargas-Bustamante , R. Castañeda-Guzmán , J. Pilo , J.E. Antonio , E.P. Arévalo-López , H. Muñoz , J.M. Cervantes , J.A. López-Aranda , R. Escamilla , M. Romero
{"title":"Phase control and optical response in NbNx ultra-thin films by reactive PLD","authors":"E. Benítez-Flores , J. Vargas-Bustamante , R. Castañeda-Guzmán , J. Pilo , J.E. Antonio , E.P. Arévalo-López , H. Muñoz , J.M. Cervantes , J.A. López-Aranda , R. Escamilla , M. Romero","doi":"10.1016/j.micrna.2025.208350","DOIUrl":"10.1016/j.micrna.2025.208350","url":null,"abstract":"<div><div>Ultra-thin films of NbNx were synthesized by reactive PLD with the nitrogen partial pressure (pN<sub>2</sub>) set to 8, 12, 16, and 20 Pa to elucidate the effects of nitridation on phase composition and functional properties. The film thickness decreased from 68 nm to 32 nm as pN<sub>2</sub> increased. Grazingincidence X-ray diffraction (GI-XRD) and Scherrer analysis revealed a gradual transformation from mixed tetragonal <em>γ</em>-NbN<sub>0.64</sub> and hexagonal <em>ε</em>-NbN phases to a predominantly hexagonal <em>ε</em>-NbN phase with increasing pN<sub>2</sub>, accompanied by a linear reduction in crystallite size from ∼12 nm to ∼3.6 nm. X-ray photoelectron spectroscopy showed a very thin (∼5 nm) oxide surface layer and a slight decrease in the N 1s-Nb 3d splitting, indicating enhanced Nb–N charge transfer, with very small amounts of oxide within the ultra-thin films. Raman spectroscopy exhibited up-shifts in first-order phonon modes alongside pronounced acoustic bands, confirming the films’ polycrystalline nature. Finally, UV–Vis spectrophotometry demonstrated near-zero absorbance in the infrared region, suggesting strong IR reflectivity, which makes the films suitable for applications in coatings.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208350"},"PeriodicalIF":3.0,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yue Zhang , Guran Chen , Song Bai , Shiyan Li , Teng Zhang , Runhua Huang , Xianwei Ying , Yong Yang
{"title":"4H–SiC trench MOSFET with deep P-well using channeling implantation","authors":"Yue Zhang , Guran Chen , Song Bai , Shiyan Li , Teng Zhang , Runhua Huang , Xianwei Ying , Yong Yang","doi":"10.1016/j.micrna.2025.208340","DOIUrl":"10.1016/j.micrna.2025.208340","url":null,"abstract":"<div><div>In this paper, we proposed and fabricated 1.2 kV 4H–SiC trench MOSFET which features a deep P-well region formed by channeling implantation. In order to achieve high breakdown voltage with low leakage current, parameters of deep P-well region are comprehensively designed. Although the chip area of the proposed device is much smaller, the on-resistance and the avalanche energy of the proposed device are superior to that of Double Trench MOSFET and Asymmetric Trench MOSFET. The proposed device with a breakdown voltage of 1440 V and a specific on-resistance of 2.14 mΩ cm<sup>2</sup> demonstrates the feasibility of fabricating SiC trench MOSFET with the help of channeling implantation. The superior figure of merit and avalanche robustness make the proposed device a competitive candidate for commercial production.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208340"},"PeriodicalIF":3.0,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Performance evaluation of charge plasma based dielectrically tuned JFTFET for label-free detection of breast cancer biomarkers","authors":"Sukanya Ghosh","doi":"10.1016/j.micrna.2025.208332","DOIUrl":"10.1016/j.micrna.2025.208332","url":null,"abstract":"<div><div>Present manuscript describes the identification of breast cancer (BC) cell lines (MDA-MB-231, MCF-7, Hs578T, and T47D) and normal breast cells (MCF-10A) by analyzing modifications in their electrical features using a charge plasma-based dielectrically tuned junctionfree tunnel FET (CP-DT-JFTFET). Dielectrically tuned (DT) FETs have gained significant attention for their application in label-free BC cell line detection. However, native short-channel phenomena hinder their sensitivity, energy efficiency, and scalability. Hence, to fully recognize the potential of DTFET biosensors, a pioneering initiative is underway to rapidly detect biomarkers associated with the breast cancer cells. The proposed design allows for the integration of a nanogap cavity located at the source side inside the gate oxide through precise etching, providing enhanced stability for anchored BC cell lines. When cancer cells become trapped in the patterned nanocavities—previously occupied by air—the dielectric constant of these cavities is altered. This change leads to a variation in the electrical characteristics of the device, which can then be calibrated to identify BC cell lines. The reported CP-DT-JFTFET exhibits enhanced sensitivity for identifying breast cancer cells. The sensitivity of the CP-DT-JFTFET biosensor is evaluated in regard to ON current (I<sub>ON</sub>), I<sub>ON</sub>/I<sub>OFF</sub>, transconductance (g<sub>m</sub>), transit time (<span><math><mrow><mi>τ</mi></mrow></math></span>), threshold voltage (V<sub>TH</sub>), sub-threshold swing (SS), and so on. The presented biosensor demonstrates its highest sensitivity for the T47D (k = 32) BC cell line, exhibiting S<sub>ION</sub> = <span><math><mrow><mn>6.50</mn><mo>×</mo><msup><mn>10</mn><mn>3</mn></msup></mrow></math></span>, <span><math><mrow><msub><mi>S</mi><msub><mi>g</mi><mi>m</mi></msub></msub><mo>=</mo><mn>6.51</mn><mo>×</mo><msup><mn>10</mn><mn>3</mn></msup></mrow></math></span>, <span><math><mrow><msub><mi>S</mi><mi>τ</mi></msub><mo>=</mo><mn>5.2</mn><mo>×</mo><msup><mn>10</mn><mn>3</mn></msup></mrow></math></span>, <span><math><mrow><msub><mi>S</mi><mtext>VTH</mtext></msub><mo>=</mo><mn>0.76</mn></mrow></math></span>, and <span><math><mrow><msub><mi>S</mi><mtext>SS</mtext></msub><mo>=</mo><mn>1.5</mn></mrow></math></span>. Furthermore, the effect of non-uniform cell line confinement inside the cavity has also been inspected to thoroughly assess the designed biosensor's capability to identify BC cell lines.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208332"},"PeriodicalIF":3.0,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Vertically stacked GAA–SOI FinFET-based CFETs for low-power and RF applications: DC, QSCV, and AC performance analysis","authors":"Ghazala Shakeel, Gopi Krishna Saramekala","doi":"10.1016/j.micrna.2025.208347","DOIUrl":"10.1016/j.micrna.2025.208347","url":null,"abstract":"<div><div>In this work, a novel Complementary Field-Effect Transistor (CFET) is proposed, featuring a vertically stacked configuration of an n-type Silicon-on-Insulator FinFET (SOI-FinFET) and a p-type Gate-All-Around (GAA) Nanosheet transistor with a shared gate. The proposed device is analyzed using the Silvaco TCAD tool to evaluate key performance metrics, such as ON current (Ion), OFF current (Ioff), threshold voltage (Vth), subthreshold swing (SS), gain, cut-off frequency, and quasi-static capacitance-voltage (C–V) characteristics. A critical aspect of this study is the introduction of an oxide layer between the SOI-FinFET (nMOS) and GAA (pMOS) transistors, which effectively minimizes parasitic capacitance and enhances overall performance. Simulation results show that the proposed CFET structure achieves superior SS, increased Ion, and reduced Ioff, along with excellent scalability compared to conventional counterparts. These advantages render the novel ultra-short channel CFET highly suitable for high-performance, low-power electronic applications. The proposed structure is anticipated to improve the performance of future sub-nanometer devices, potentially replacing traditional CMOS technology.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208347"},"PeriodicalIF":3.0,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Optimization of superjunction MOSFET dynamic performance using Si1−xGex strained silicon","authors":"Yiming Zhang , Ran Tao , Dawei Gao","doi":"10.1016/j.micrna.2025.208341","DOIUrl":"10.1016/j.micrna.2025.208341","url":null,"abstract":"<div><div>Although Si<sub>1−<em>x</em></sub>Ge<sub><em>x</em></sub> strain engineering has been extensively developed in low-voltage CMOS technology, its application in superjunction (SJ) power MOSFETs remains insufficiently investigated. This work demonstrates two synergistic advantages of integrating Si<sub>1−<em>x</em></sub>Ge<sub><em>x</em></sub> in SJ architectures: (1) carrier mobility enhancement through stress-modulated effective mass reduction, and (2) heterojunction band engineering for improved body diode characteristics. A novel SJ MOSFET featuring a Si<sub>1−<em>x</em></sub>Ge<sub><em>x</em></sub> active region atop P/N pillars is proposed and analyzed via TCAD simulations. This design leverages stress effects at the Si<sub>1−<em>x</em></sub>Ge<sub><em>x</em></sub>/Si interface on carrier mobility and band structure, significantly enhancing reverse recovery performance without compromising forward conduction performance. TCAD simulations analyze the effects of Ge contents variation on interface stress and device static/dynamic characteristics. Significant interfacial stress occurs at the Si<sub>1−<em>x</em></sub>Ge<sub><em>x</em></sub>/Si heterojunction, increasing with Ge content <em>x</em>. This stress significantly modulates carrier mobility and bandgap. However, excessive Ge causes a significant increase in defect density within the Si<sub>1−<em>x</em></sub>Ge<sub><em>x</em></sub> layer, and stress relaxation induces high-density interface defects, severely degrading leakage current and breakdown voltage. Comprehensive trade-off analysis identifies an optimal Ge composition (<em>x</em> = 0.6), yielding reverse recovery charge <em>Q</em><sub><em>rr</em></sub> = 0.87 μC cm<sup>2</sup> and conduction loss <em>E</em><sub><em>on</em></sub> = 15.34 μJ cm<sup>2</sup>. These values represent 78.7 % lower <em>Q</em><sub><em>rr</em></sub> and 37.3 % lower <em>E</em><sub><em>on</em></sub> than conventional Si-based SJ MOSFETs. These advancements demonstrate significant potential of Si<sub>1−<em>x</em></sub>Ge<sub><em>x</em></sub> SJ MOSFETs for high-frequency and high-voltage applications.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208341"},"PeriodicalIF":3.0,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"First-principles calculations of a direct Z-scheme AsP/SnSe2 heterojunction with high solar-to-hydrogen efficiency","authors":"Xiaoge Zheng, Lijun Luan, Xintong Lv, Siyu Han, Shixu Zhang, Li Duan","doi":"10.1016/j.micrna.2025.208348","DOIUrl":"10.1016/j.micrna.2025.208348","url":null,"abstract":"<div><div>Seeking efficient photocatalysts for hydrogen production is one of the effective strategies to mitigate global energy scarcities and environmental degradation. This study investigates the electronic properties, optical properties, and photocatalytic efficiency of the AsP/SnSe<sub>2</sub> van der Waals heterojunction (vdwH) based on first-principles density functional theory (DFT). The results show that the AsP/SnSe<sub>2</sub> vdwH has an indirect bandgap of 0.62 eV and a Type II band structure. Charge density difference calculations reveal the formation of an internal electric field oriented from AsP to SnSe<sub>2</sub> at the heterointerface. Under light excitation, the photogenerated carrier transfer mechanism within the AsP/SnSe<sub>2</sub> heterojunction follows a Z-scheme mechanism, retaining strong redox reaction activity. Additionally, the AsP/SnSe<sub>2</sub> heterostructure exhibits superior visible light absorption performance compared to the two single-layer structures, reaching a maximum of 4.44 × 10<sup>5</sup> cm<sup>−1</sup> in the visible light range. The solar-to-hydrogen efficiency (<span><math><mrow><msub><mi>η</mi><mtext>STH</mtext></msub></mrow></math></span>) of the heterojunction is 20.93 %. Surprisingly, when the compressive strain reaches −4 %, the band edge position of the heterojunction can meet the photocatalytic water splitting potential requirements under full pH conditions, and the <span><math><mrow><msub><mi>η</mi><mtext>STH</mtext></msub></mrow></math></span> reaches as high as 38.55 %, demonstrating that utilizing strain engineering to modulate the photocatalytic performance of heterojunctions constitutes a viable approach. The AsP/SnSe<sub>2</sub> heterojunction holds promise as a strong contender for next generation photocatalysts.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"208 ","pages":"Article 208348"},"PeriodicalIF":3.0,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}