Micro and Nanostructures最新文献_第6页

Linear photogalvanic effect in Janus monolayer InS-InSe heterojunctions Janus单层insse - insse异质结的线性光电效应

IF 3

Micro and Nanostructures Pub Date : 2025-08-18 DOI: 10.1016/j.micrna.2025.208301

Yaohong Shen , Pengfei Bai , Feng Chi , Zichuan Yi , Liming Liu

{"title":"Linear photogalvanic effect in Janus monolayer InS-InSe heterojunctions","authors":"Yaohong Shen , Pengfei Bai , Feng Chi , Zichuan Yi , Liming Liu","doi":"10.1016/j.micrna.2025.208301","DOIUrl":"10.1016/j.micrna.2025.208301","url":null,"abstract":"<div><div>Linear photogalvanic effect(PGE) in Janus monolayer InS-InSe heterojunctions is investigated theoretically by using the non-equilibrium Green’s function(NEGF) method combined with density functional theory(DFT). Our obtained results show that both the magnitude and the oscillating period with respect to the incident light’s polarization angle of the maximum photocurrent <span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></math></span> are adjustable compared to those in Janus monolayer pure InS and InSe. The introduction of different InS/InSe ratios increases the photocurrent at nearly all photon energies. For heterojunctions with a specific ratio, the <span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></math></span> in the cases of armchair direction and zigzag direction are individually 5.35 and 12.98, which is more effective as compared to the cases in pure InS and pure InSe. This enhancement is primarily attributed to the breaking of spatial inversion symmetry in the heterojunction, which creates favorable conditions for electron transitions. Additionally, the maximum extinction ratios (ER) of a specific ratio-heterojunction at photon energy of 2.2 eV is 525.8, approximately 20 times higher than that in pure InS and InSe. These results indicate that by adjusting the molecular composition of the heterojunction, the <span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub></math></span> and ER of the PGE can be effectively increased. Moreover, these heterojunctions show great promise as polarization detector materials.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208301"},"PeriodicalIF":3.0,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144903935","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}

引用次数: 0

Simulation of Ring-FinFET and its performance analysis 环形finfet的仿真及性能分析

IF 3

Micro and Nanostructures Pub Date : 2025-08-17 DOI: 10.1016/j.micrna.2025.208309

S Rashmita, R Srinivasan

{"title":"Simulation of Ring-FinFET and its performance analysis","authors":"S Rashmita, R Srinivasan","doi":"10.1016/j.micrna.2025.208309","DOIUrl":"10.1016/j.micrna.2025.208309","url":null,"abstract":"<div><div>FinFETs have become a potential alternative to MOSFETs as MOSFETs suffer from short channel effects (SCE). Like MOSFETs, FinFETs also face the SCE problems but at very small gate lengths compared to the MOSFETs. Ring or circular structures provide better electrostatics compared to the conventional structures which will be useful to face the SCE. In this work, a novel device structure called, Ring-FinFET(R-FinFET) has been proposed. The performance of the proposed device is studied using the metrics, drive current or ON current (I<sub>ON</sub>), OFF current or leakage current (I<sub>OFF</sub>), and switching ratio <span><math><mrow><mo>(</mo><mfrac><msub><mi>I</mi><mrow><mi>O</mi><mi>N</mi></mrow></msub><msub><mi>I</mi><mrow><mi>O</mi><mi>F</mi><mi>F</mi></mrow></msub></mfrac><mo>)</mo></mrow></math></span>. Source and drain regions are connected with the channel region through the underlap, and the length of under lap region (L<sub>UN</sub>)is adjusted to optimize the <span><math><mrow><mo>(</mo><mfrac><msub><mi>I</mi><mrow><mi>O</mi><mi>N</mi></mrow></msub><msub><mi>I</mi><mrow><mi>O</mi><mi>F</mi><mi>F</mi></mrow></msub></mfrac><mo>)</mo></mrow></math></span> performance. Apart from these, RF performance metric, unit gain cut-off frequency (f<sub>T</sub>) has also been explored. The device operation is tested for different numbers of fins i.e. 4,6,8,10, and 12 fins. Ring FinFET offers better <span><math><mrow><mo>(</mo><mfrac><msub><mi>I</mi><mrow><mi>O</mi><mi>N</mi></mrow></msub><msub><mi>I</mi><mrow><mi>O</mi><mi>F</mi><mi>F</mi></mrow></msub></mfrac><mo>)</mo></mrow></math></span> ratio, and higher f<sub>T</sub> compared to the conventional FinFETs due to the better electrostatic control over the channel.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208309"},"PeriodicalIF":3.0,"publicationDate":"2025-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144890540","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}

引用次数: 0

Near-rectangle electric field for a novel β-Ga2O3 nanomembrane MISFET with double linearly-doped drift layer: Analytical model and simulation 具有双线性掺杂漂移层的新型β-Ga2O3纳米膜MISFET的近矩形电场：解析模型与仿真

IF 3

Micro and Nanostructures Pub Date : 2025-08-16 DOI: 10.1016/j.micrna.2025.208310

Bo Yi, Yuan Qiao, Fan Xu, Junji Cheng, Haimeng Huang, Hongqiang Yang

{"title":"Near-rectangle electric field for a novel β-Ga2O3 nanomembrane MISFET with double linearly-doped drift layer: Analytical model and simulation","authors":"Bo Yi, Yuan Qiao, Fan Xu, Junji Cheng, Haimeng Huang, Hongqiang Yang","doi":"10.1016/j.micrna.2025.208310","DOIUrl":"10.1016/j.micrna.2025.208310","url":null,"abstract":"<div><div>In this paper, a novel nanomembrane <em>β</em>-Ga<sub>2</sub>O<sub>3</sub> MISFET (NM-MISFET) with double linearly-doped drift layer to realize near-rectangle electric field is proposed, which obtains the highest Baliga's Figure of Merit (BFOM) of lateral Ga<sub>2</sub>O<sub>3</sub> MISFETs. By setting two grounded field plates on the top and bottom of the whole linearly-doped drift layer, the thickness of the drift layer can be doubled, which significantly reduces the specific on-resistance (<em>R</em><sub>on,sp</sub>), and the highest BV can be realized since uniform electric field is realized. A simple analytical model for breakdown voltage (BV) is proposed and verified by TCAD simulation. Furthermore, NM-MISFETs with BV ∼3 kV is designed to demonstrate the advantages of the device. Ultra-low <em>R</em><sub>on,sp</sub> of 1.78 mΩ cm<sup>2</sup> is realized, leading to high BFOM. Considering fabricated processes, NM-MISFETs using segmental doping in drift region are discussed. Drift region is uniformly divided into 2, 3, and 4 segments to simulate and corresponding NM-MISFETs reach 89 %, 95 %, and 96 % of BV of linearly doped NM-MISFET.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208310"},"PeriodicalIF":3.0,"publicationDate":"2025-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880250","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}

引用次数: 0

Comprehensive survey of tunnel FETs based on structure for low power consumptions 基于低功耗结构的隧道场效应管综合研究

IF 3

Micro and Nanostructures Pub Date : 2025-08-16 DOI: 10.1016/j.micrna.2025.208305

Vijay Kumar Ram , Tarun chaudhary

引用次数: 0

Spin-polarized DFT investigation of half-metallic ferromagnetic europium-based cubic perovskites EuMO3 (M = Hf, Zr) for spintronic applications 半金属铁磁铕基立方钙钛矿EuMO3 （M = Hf, Zr）自旋极化DFT研究

IF 3

Micro and Nanostructures Pub Date : 2025-08-14 DOI: 10.1016/j.micrna.2025.208306

Merieme Benaadad

{"title":"Spin-polarized DFT investigation of half-metallic ferromagnetic europium-based cubic perovskites EuMO3 (M = Hf, Zr) for spintronic applications","authors":"Merieme Benaadad","doi":"10.1016/j.micrna.2025.208306","DOIUrl":"10.1016/j.micrna.2025.208306","url":null,"abstract":"<div><div>Perovskite oxides are increasingly explored in the field of spintronics due to their ability to exhibit strong magnetic interactions and high degrees of spin polarization. The current study comprehensively investigates the structural configuration, magnetic behavior, electronic characteristics, mechanical stability, and thermal performance of EuMO<sub>3</sub> (M = Hf, Zr) perovskite using density functional theory. Structural optimization, tolerance factor analysis, and elastic stability criteria confirm the stability of both compounds in the <span><math><mrow><mi>P</mi><mi>m</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math></span> space group. The calculated positive elastic constants and anisotropy in elastic moduli reveal mechanical robustness, with EuZrO<sub>3</sub> exhibiting ductile behavior and EuHfO<sub>3</sub> demonstrating brittleness. Band structure and spin-polarized density of states analyses indicate ferromagnetic half-metallic behavior, attributed to the partially filled Eu-4f states in the spin-up channel. The total magnetic moment of ∼7 μB per formula unit aligns with the Eu<sup>2+</sup> 4f<sup>7</sup> configuration. High Curie temperatures (∼1290 K) suggest magnetic stability well above room temperature. Thermal properties, including Debye temperature, specific heat, and thermal expansion coefficient, were also examined under varying temperature and pressure. These results demonstrate that EuMO<sub>3</sub> compounds are promising candidates for future spintronic and high-temperature device applications.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208306"},"PeriodicalIF":3.0,"publicationDate":"2025-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144867377","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}

引用次数: 0

Deep learning-enabled modeling of FA1-xCsxSnI3 solar cells: Impact of cesium composition and temperature on device efficiency FA1-xCsxSnI3太阳能电池的深度学习建模：铯成分和温度对器件效率的影响

IF 3

Micro and Nanostructures Pub Date : 2025-08-13 DOI: 10.1016/j.micrna.2025.208304

A. Maoucha , T. Berghout , F. Djeffal

{"title":"Deep learning-enabled modeling of FA1-xCsxSnI3 solar cells: Impact of cesium composition and temperature on device efficiency","authors":"A. Maoucha , T. Berghout , F. Djeffal","doi":"10.1016/j.micrna.2025.208304","DOIUrl":"10.1016/j.micrna.2025.208304","url":null,"abstract":"<div><div>This work presents a comprehensive framework that integrates SCAPS-1D numerical simulations with deep learning (DL) techniques to investigate and optimize the performance of lead-free FA<sub>1-x</sub>Cs<sub>x</sub>SnI<sub>3</sub> perovskite solar cells (PSCs). The study focuses on the effects of varying cesium (Cs) mole fraction and operating temperature on key photovoltaic parameters, including power conversion efficiency (PCE), open-circuit voltage (Voc), short-circuit current density (Jsc), and fill factor (FF). A dataset comprising over 500 simulated device configurations was generated to capture the influence of multiple structural and environmental factors. A long short-term memory (LSTM)-based DL model was employed to classify device performance and identify the most critical parameters through feature importance analysis. The results revealed that the electron transport layer (ETL) had the strongest influence on overall efficiency, followed by HTL thickness, perovskite bandgap, and ETL thickness. Optimization showed that incorporating Cs at a mole fraction of 0.15 improved PCE from 15.3 % to 18.7 %, with corresponding enhancements in Voc (0.83 V–0.89 V), Jsc (22.1–23.8 mA/cm<sup>2</sup>), and FF (72.3 %–79.4 %). These findings highlight the synergistic role of compositional tuning and interfacial engineering in boosting PSC performance. The proposed DL-SCAPS framework offers a powerful tool for guiding the design of efficient, stable, and eco-friendly perovskite solar cells, which could be applied in flexible photovoltaics, building-integrated solar panels, and portable power generation systems.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208304"},"PeriodicalIF":3.0,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144852842","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}

引用次数: 0

Computational study of Rb2LiWX6 (X = Cl, Br): Electronic, mechanical, optical, and thermoelectric properties for energy applications Rb2LiWX6 （X = Cl, Br）的计算研究：用于能源应用的电子、机械、光学和热电性质

IF 3

Micro and Nanostructures Pub Date : 2025-08-13 DOI: 10.1016/j.micrna.2025.208285

N. Baaalla , Ibad Ur Rehman , H. Absike , M. Waqas Iqbal , Sharjeel Sarwar , N.A. Ismayilova , Hussein Alrobei , Akbar Mohammad

{"title":"Computational study of Rb2LiWX6 (X = Cl, Br): Electronic, mechanical, optical, and thermoelectric properties for energy applications","authors":"N. Baaalla , Ibad Ur Rehman , H. Absike , M. Waqas Iqbal , Sharjeel Sarwar , N.A. Ismayilova , Hussein Alrobei , Akbar Mohammad","doi":"10.1016/j.micrna.2025.208285","DOIUrl":"10.1016/j.micrna.2025.208285","url":null,"abstract":"<div><div>With the aim of developing eco-compatible materials for future energy systems, we presesent a comprehensive first-principles investigation of the structural, mechanical, electronic, optical, and thermoelectric properties of the lead-free double perovskites Rb<sub>2</sub>LiWCl<sub>6</sub> and Rb<sub>2</sub>LiWBr<sub>6</sub>. The optimized crystal geometries and calculated tolerance factors confirm their structural stability. The elastic constants (C<sub>11</sub>, C<sub>12</sub>, C<sub>44</sub>) satisfy Born’s mechanical stability criteria, and both compounds exhibit anisotropic mechanical behavior. Electronic structure calculations using the modified Becke–Johnson (mBJ) potential reveal a semiconducting character with direct band gaps of 2.99eV (Cl-based) and 2.43 eV (Br-based). Optical properties, including the dielectric function, absorption coefficients, and reflectivity, are evaluated using the WIEN2k framework, demonstrating strong ultraviolet absorption, moderate refractive indices, and favorable dielectric responses, highlighting their suitability for optoelectronic applications. Thermoelectric properties, calculated via Boltzmann transport theory using the BoltzTraP code, yield promising figures of merit (ZT ≈ 0.76–0.78 at 800 K), attributed to high Seebeck coefficients and low thermal conductivities. These results position Rb<sub>2</sub>LiWCl<sub>6</sub> and Rb<sub>2</sub>LiWBr<sub>6</sub> as promising multifunctional materials for photovoltaic and thermoelectric applications, especially in the mid-temperature regime.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208285"},"PeriodicalIF":3.0,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144867316","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}

引用次数: 0

Graphene based conformal MIMO antenna for future THz wireless applications 未来太赫兹无线应用的石墨烯共形MIMO天线

IF 3

Micro and Nanostructures Pub Date : 2025-08-13 DOI: 10.1016/j.micrna.2025.208302

Swati Gaur, Sarthak Singhal, Mohammad Salim

{"title":"Graphene based conformal MIMO antenna for future THz wireless applications","authors":"Swati Gaur, Sarthak Singhal, Mohammad Salim","doi":"10.1016/j.micrna.2025.208302","DOIUrl":"10.1016/j.micrna.2025.208302","url":null,"abstract":"<div><div>A graphene-based super wideband (SWB) conformal antenna with dual port MIMO configurations is presented. The antenna element comprises a microstrip line fed annular radiator with a quadrilateral inscribed inside, partial ground plane with a rectangular graphene sheet, used to reduce the lower operating frequency, parallel to it to. The proposed single antenna element is designed on a polyimide substrate with an overall dimension of 600 × 410 × 40 μm<sup>3</sup>. The antenna operates from 0.74 THz to more than 10 THz (fractional B.W. ≥ 173.83 %), bandwidth dimension ratio (BDR) ≥ 129.79, and peak realized gain of ∼13.67 dB. Graphene material study w.r.t effect of variation in graphene's total conductivity, chemical potential (μ<sub>c</sub>) and required biasing voltage (V<sub>bi</sub>) is also analyzed. Conformability (compress and tensile strain analysis) is performed on proposed single element antenna from 0° to 50° and approximately no difference in operating band is achieved. Two-port pattern and spatial diversity MIMO configurations with connected ground planes operate over the frequency spectrum of 0.89 THz- >10 THz with an inter-element isolation >27 dB. In pattern diversity MIMO design, fractional B.W. ≥ 169 %, maximum ECC∼ 0.009 and maximum CCL ∼0.14 bit/sec/Hz while in spatial diversity MIMO configuration, isolation range from 27 dB to 77 dB for entire operating band with maximum ECC∼ 0.014 and maximum CCL ∼0.3 bit/sec/Hz are achieved. Also, diversity gain (DG) is ∼10, MEG ∼ -3dB, and TARC < −10dB for all proposed MIMO configurations over the entire operating band. The proposed antenna topologies are suitable for numerous ranges of applications due to their wide operating bandwidth, such as wireless on-chip communications, Tbps wireless LAN (Tera Wi-Fi), telemedicine, remote sensing, Tera IoT, 4.0, 6G cellular system, holographic seminars, and many more.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208302"},"PeriodicalIF":3.0,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144867319","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}

引用次数: 0

Computational analysis of GeSn nanosheet for atmospheric gas sensing: A first-principles approach 大气气体传感用GeSn纳米片的计算分析：第一性原理方法

IF 3

Micro and Nanostructures Pub Date : 2025-08-13 DOI: 10.1016/j.micrna.2025.208307

Soha Hakeem , Ashir Saeed , Saleh S. Alarfaji , Tahir iqbal , Ashfaq Ahmad khan , Muhammad Isa Khan

{"title":"Computational analysis of GeSn nanosheet for atmospheric gas sensing: A first-principles approach","authors":"Soha Hakeem , Ashir Saeed , Saleh S. Alarfaji , Tahir iqbal , Ashfaq Ahmad khan , Muhammad Isa Khan","doi":"10.1016/j.micrna.2025.208307","DOIUrl":"10.1016/j.micrna.2025.208307","url":null,"abstract":"<div><div>Rising industrial activity releases toxic gases, demanding sensitive trace-level sensors. In this study, the sensing potential of a germanium-tin (GeSn) monolayer is investigated through first-principles density functional theory (DFT) calculations. The adsorption behavior of six hazardous gases, NO, NH<sub>3</sub>, CO, CO<sub>2</sub>, H<sub>2</sub>S, and SO<sub>2,</sub> on the GeSn surface was systematically analyzed. The results reveal that while four of the gases adsorb via physisorption, NO and NH<sub>3</sub> exhibit chemisorption, indicating a stronger interaction with the GeSn surface. All the configurations were further examined through Hirshfeld charge analysis, work function variation, density of states (DOS), and recovery time evaluation. Charge transfer analyses show that the intrinsic dipole moments of the GeSn monolayer influence gas adsorption, with SO<sub>2</sub> and CO acting as electron donors. Notably, SO<sub>2</sub> adsorption leads to pronounced changes in both work function and electronic structure, suggesting a significant modulation of the sensor's electrical response. Overall, the findings underscore the potential of the GeSn monolayer as a highly sensitive and selective sensing material, particularly for the detection of SO<sub>2</sub> gas.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208307"},"PeriodicalIF":3.0,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144867317","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}

引用次数: 0

Design and first-principles study of Sc2SSeCl2 monolayer as a promising photocatalyst for water splitting Sc2SSeCl2单层光催化剂的设计与第一性原理研究

IF 3

Micro and Nanostructures Pub Date : 2025-08-12 DOI: 10.1016/j.micrna.2025.208303

Kaihua Zhu , Dandan Mao , Shuaikang Wang , Rundong Wan , Zhengfu Zhang , Mengnie Li , Guocai Tian

{"title":"Design and first-principles study of Sc2SSeCl2 monolayer as a promising photocatalyst for water splitting","authors":"Kaihua Zhu , Dandan Mao , Shuaikang Wang , Rundong Wan , Zhengfu Zhang , Mengnie Li , Guocai Tian","doi":"10.1016/j.micrna.2025.208303","DOIUrl":"10.1016/j.micrna.2025.208303","url":null,"abstract":"<div><div>Currently, two-dimensional photocatalysts for water splitting commonly face challenges such as low solar-to-hydrogen (STH) conversion efficiency, high reaction barriers, and rapid recombination of photogenerated electron–hole pairs. These factors significantly limit their performance and practical applications. To address these issues, this study proposes a novel two-dimensional Sc<sub>2</sub>SSeCl<sub>2</sub> monolayer based on first-principles calculations. This material achieves a high STH efficiency of 15.74 %, well exceeding the 10 % threshold required for commercial viability. Under the influence of the photogenerated electric field, the oxygen evolution reaction (OER) exhibits extremely low energy barriers, with two reaction steps proceeding nearly spontaneously, demonstrating excellent catalytic kinetics. Furthermore, using the deformation potential (DP) theory, the hole mobility is calculated to be 2.30 × 10<sup>4</sup> cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>, while the electron mobility is 6612.56 cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>. In comparison, the electron-phonon coupling method yields a hole mobility of 875.34 cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup> and an electron mobility of 181.47 cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>. Both methods indicate that the material exhibits excellent charge carrier mobility, with the hole mobility significantly higher than that of electrons. Moreover, the DP method generally predicts higher mobilities than the electron-phonon coupling method, reflecting the influence of different theoretical models on mobility calculations. Additionally, the material possesses a moderate indirect bandgap of 2.56 eV and strong visible light absorption capability. In summary, Sc<sub>2</sub>SSeCl<sub>2</sub> effectively overcomes the key bottlenecks of two-dimensional photocatalysts and shows broad application prospects in photocatalytic water splitting.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"207 ","pages":"Article 208303"},"PeriodicalIF":3.0,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144852846","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}

引用次数: 0