Materials Science in Semiconductor Processing最新文献

{"title":"Design and computational analysis of benzothiadiazole-fluorene based molecules for organic light-emitting diodes and high-efficiency organic solar cells","authors":"Rchid Kacimi ,&nbsp;Roland Hayn ,&nbsp;Ahmed Azaid ,&nbsp;Marzouk Raftani ,&nbsp;Lahcen Bejjit ,&nbsp;Mohammed Bouachrine","doi":"10.1016/j.mssp.2025.109356","DOIUrl":"10.1016/j.mssp.2025.109356","url":null,"abstract":"<div><div>Based on the experimental chromophore BTD-OMe, a series of new organic molecules (BTD-OMe and BTD-M1-BTD-M5) were designed for use as active layers in organic light-emitting diodes (OLEDs) and organic solar cells. This study aims to examine the effect of different acceptor groups on the structural, photovoltaic, nonlinear optical (NLO), electrical, and optical properties of the newly synthesized BTD-OMe molecule, utilizing density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The theoretical study suggested that BTD-M5 has the lowest energy band-gap (1.826 eV), with bathochromic shifts of 766.422 nm and 743.845 nm in the chloroform and gas phases, respectively. These BTDMs compounds have very high initial hyperpolarizability (βtot) values and a spectacular NLO reaction. Compound BTD-M5 stands out among them with the greatest values of first hyperpolarizability (β_tot = 54.500 × 10⁻²⁹ esu) and average linear polarizability (⟨α⟩ = 13.072 × 10⁻²³ esu). These findings indicate that the entitled newly benzothiadiazole (BTD) and fluorene based compounds, particularly BTD-M5, show great promise as highly efficient candidates for researchers to synthesize. They have potential applications both as emissive layers in OLEDs and as highly effective materials in the field of organic solar cells.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109356"},"PeriodicalIF":4.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143152341","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chemical-mechanical polishing improvements and subsurface damage elimination for Cz grown (010) β-Ga2O3 substrates","authors":"Robert M. Lavelle ,&nbsp;William J. Everson ,&nbsp;Daniel J. Erdely ,&nbsp;Luke A.M. Lyle ,&nbsp;Scott W. Pistner ,&nbsp;Samuel R. Hallacher ,&nbsp;Joan M. Redwing ,&nbsp;David W. Snyder","doi":"10.1016/j.mssp.2025.109341","DOIUrl":"10.1016/j.mssp.2025.109341","url":null,"abstract":"<div><div>An “Optimized Low pH Chemical-Mechanical Polishing (CMP) Process” was developed for manufacturing epi-ready 50 mm (010) gallium oxide (β-Ga₂O₃) substrates from Czochralski (Cz) grown boules. Using a “Pre-Epi Surface Evaluation” method, high-resolution x-ray diffraction (HRXRD), and microscopy, the baseline CMP steps previously reported for (010) β-Ga₂O₃ substrates were observed to induce significant subsurface damage (SSD). With careful selection of the polishing pad, slurry, and pressure to balance the chemical and mechanical components of the CMP process, SSD is effectively eliminated. In particular, reducing the colloidal silica slurry pH to ∼4 on a poromeric pad enables the use of higher pressures up to 3.0 psi (20.68 kPa) while maintaining a balanced CMP process. From a manufacturing perspective, this reduces cycle time by increasing the material removal rate (MRR) and helps to improve flatness and uniformity for large-area substrates. This CMP process was implemented for sets of full 50 mm Fe-doped (010) β-Ga₂O₃ substrates. These improvements resulted in an increased MRR with corresponding 1.5-2x reductions in average surface roughness (Sa/Sq) and x-ray rocking curve (XRRC) (020) full-width at half-maximum (FWHM) values. Elimination of virtually all SSD was also observed while achieving the lowest average surface roughness values (Sq ∼0.1 nm) reported for epi-ready β-Ga₂O₃ substrates to date.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109341"},"PeriodicalIF":4.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT and Monte Carlo study of the structural, elastic, electronic, magnetic and magnetocaloric properties of Ni2MnSi full-Heusler alloys","authors":"I. Ait Elkoua,&nbsp;R. Masrour","doi":"10.1016/j.mssp.2025.109266","DOIUrl":"10.1016/j.mssp.2025.109266","url":null,"abstract":"<div><div>The structural, elastic, electronic, magnetic and magnetocaloric characteristics of the quaternary full-Heusler alloy Ni₂MnSi, have been studied using a density function of theory DFT and Monte Carlo simulations. We will use the GGA and GGA + U approximations implemented in Wien2k code and language Fortran respectively. The mechanical results show that our compound remains stable at Lagrangian strain of less than 6 %. The magnetocaloric effect of the material was investigated using the Monte Carlo method. The study included calculating the magnetization, magnetic specific heat, magnetic susceptibility, relative cooling power, and magnetic entropy under various magnetic field conditions. Additionally, the magnetic hysteresis and relative cooling power RCP were analyzed across different temperatures. The research into the electronic magnetic properties and magnetocaloric characteristics revealed that Ni₂MnSi exhibits ferromagnetic behavior and possesses semi-metallic characteristics, with a total magnetic moment of 4.52 μ_B and a polarization of 16.32 %. The Curie temperature was approximately 794.41 K using the GGA method, and around 610.92 K based on Monte Carlo simulations. The theoretical and simulation results are presented and compared with experimental data.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109266"},"PeriodicalIF":4.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient hydrogen production from glycerol over novel NiO/TNWs/rGO photocatalysts","authors":"Lulu Wang ,&nbsp;Ke Chen ,&nbsp;Cong Yin ,&nbsp;Xiaojuan Qin ,&nbsp;Zhiwei Zhou ,&nbsp;Hui Xie ,&nbsp;Wenliang Wu","doi":"10.1016/j.mssp.2025.109333","DOIUrl":"10.1016/j.mssp.2025.109333","url":null,"abstract":"<div><div>The novel NiO/TNWs/<em>r</em>GO ternary heterojunction photocatalyst, which demonstrates excellent photocatalytic hydrogen production from glycerol, was successfully designed and synthesized for the first time using a simple hydrothermal and alkaline photodeposition method. The structures and photoelectrochemical properties of the prepared photocatalysts were analyzed through various characterization techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), nitrogen adsorption-desorption, X-ray photoelectron spectroscopy (XPS), transmission electron microscopy with energy-dispersive X-ray spectroscopy (TEM-EDX), UV–visible diffuse reflectance spectroscopy (UV–vis DRS), photoluminescence (PL), and electrochemical impedance spectroscopy (EIS). The N_0.8T₁G_0.04 sample, which was created by uniformly depositing TNWs on the partially reduced graphene oxide (<em>r</em>GO) surface, resulting in a high dispersion of NiO, exhibited the lowest PL intensity, a minimum bandgap energy of 1.53 eV, and the smallest EIS arc radius. This sample demonstrated the highest photocatalytic hydrogen production efficiency from glycerol, achieving 386.32 μmol g⁻¹ h⁻¹, without any change in the structure and morphology based on the XRD and SEM characterization resulting in the promising photocatalytic stability over six repeated uses. This performance is approximately 15.3 and 5.1 times greater than that of pure TNWs and <em>r</em>GO samples, respectively, due to the synergistic effect of the NiO/TNWs/<em>r</em>GO ternary heterojunction. This study explores the preparation, characterization, and application of specific NiO/TNWs/<em>r</em>GO photocatalysts, aiming to provide guidance and insights for the green and clean production of hydrogen resources.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109333"},"PeriodicalIF":4.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"PbSe sensitized with iodine and oxygen for high-performance photoelectronic detection","authors":"Dahai Gao,&nbsp;Yongqi Li,&nbsp;Bohong Liu,&nbsp;Yitong Liu,&nbsp;Shiwei Yuan,&nbsp;Zhongyang Wang,&nbsp;Wenran Feng","doi":"10.1016/j.mssp.2025.109327","DOIUrl":"10.1016/j.mssp.2025.109327","url":null,"abstract":"<div><div>Deposition and sensitization are among the most essential processes for PbSe, particularly in infrared detections applications. Nonetheless, the conventional sensitization process utilizing a single sensitizer has encountered issues related to subpar performance. In this study, PbSe films were synthesized via chemical bath deposition (CBD) and were later sensitized with various sensitizers, specifically oxygen and iodine. The impacts of these sensitizers on the films’ structural and photoelectronic properties were examined. Structural analyses confirmed the formation of Pb₃O₂I₂ during the sensitization. It is believed that the <em>p</em>-<em>n</em> junction established between the PbSe and the lead-iodine-oxgen compounds significantly enhances the photoelectronic performance. The co-sensitized films, which utilized a mixture of iodine and oxygen, exhibited optimal performance, achieving a detectivity of 1.35 × 10⁹ Jones and a responsivity of 814 mA/W. Meanwhile, the light-dark current ratio peaked at 7.3, which is 3.5 times higher than that of the film sensitized solely with oxygen. The co-sensitization technique is characterized by a reduced duration and lower temperature, proving to be a viable and cost-effective approach for developing high-performance infrared PbSe devices.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109327"},"PeriodicalIF":4.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"SnSb monolayer: A promising 2D candidate for high sensitivity NO2 gas sensing","authors":"Tuan V. Vu ,&nbsp;Thi H. Ho ,&nbsp;Duc-Quang Hoang ,&nbsp;Hoang Van Chi ,&nbsp;Khang D. Pham","doi":"10.1016/j.mssp.2025.109318","DOIUrl":"10.1016/j.mssp.2025.109318","url":null,"abstract":"<div><div>Data regarding the adsorption-sensing characteristics of two-dimensional (2D) materials are crucial for guiding their design and use in gas sensors. XSb (X = Si, Ge, Sn) are novel 2D materials anticipated to exhibit thermodynamic stability and have the potential for experimental production. Nevertheless, the adsorption-sensing characteristics of XSb (X = Si, Ge, Sn) monolayers have not been thoroughly examined until now. This study employs density functional theory (DFT) and non-equilibrium Green’s Function (NEGF) approaches to systematically investigate the structural, electrical, and adsorption-sensing properties of XSb (X = Si, Ge, Sn) monolayers for gas molecules H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O, CO, SO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>. This work provides a novel analysis of the adsorption-sensing characteristics of 2D XSb (X = Si, Ge, Sn) materials and offers recommendations for developing NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> gas sensors utilizing these materials. Specifically, our findings suggest that the SnSb monolayer is a promising 2D sensor material for detecting NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> gas with high sensitivity.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109318"},"PeriodicalIF":4.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structures, fluorescent properties and DFT investigation of some new bis-boranil complexes based on a phenylene backbone","authors":"Ninh Thi Minh Giang ,&nbsp;Tran Nhat Linh ,&nbsp;Tran Ngoc Dung ,&nbsp;Van Thong Pham ,&nbsp;Luc Van Meervelt ,&nbsp;Le Phuong Thao ,&nbsp;Le Thi Hong Hai","doi":"10.1016/j.mssp.2025.109332","DOIUrl":"10.1016/j.mssp.2025.109332","url":null,"abstract":"<div><div>Four new bis-boranil complexes based on a phenylene backbone <strong>B</strong>_{<strong>2</strong>}<strong>L1</strong>–<strong>B</strong>_{<strong>2</strong>}<strong>L4</strong> have been synthesized by a very simple synthetic procedure and structurally characterized by ESI MS, ¹H NMR spectra and X-ray diffraction analysis. The results show that each complex exhibits an internal inversion center at the center of the central phenyl ring. Complexes <strong>B</strong>_{<strong>2</strong>}<strong>L1-B</strong>_{<strong>2</strong>}<strong>L3</strong> differ from complex <strong>B</strong>_{<strong>2</strong>}<strong>L4</strong> in two important respects: (1) the boron-containing six-membered ring shows an envelope conformation for the former, but a screw-boat conformation for the latter, (2) the dihedral angle between the central ring and the boranil ring is ∼53° for the former, and ∼58° for the latter. In toluene, tetrahydrofuran and acetonitrile, the complexes <strong>B</strong>_{<strong>2</strong>}<strong>L1</strong>–<strong>B</strong>_{<strong>2</strong>}<strong>L4</strong> exhibit moderate fluorescence in the wavelength range 439–596 nm with a large Stokes shift of 71–250 nm. Electron-donating substituents (OMe and Me) at the 4-position in the anil group enhanced the fluorescence efficiency of the complexes both in solution and in the solid state. Quantum chemical calculations were also performed to study the molecular structures in the ground and excited states as well as the relationship between the substituent positions on the phenylene backbone and the luminescent properties of these complexes. The results contribute to a deeper understanding of the structure-property relationships of bis-boranil complexes.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109332"},"PeriodicalIF":4.2,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unleashing the potential of binder-free manganese cobalt oxide films for high performance asymmetric supercapacitor application","authors":"R.S. Redekar,&nbsp;K.V. Patil,&nbsp;N.L. Tarwal","doi":"10.1016/j.mssp.2025.109328","DOIUrl":"10.1016/j.mssp.2025.109328","url":null,"abstract":"<div><div>In the present study, a vertical hydrothermal reactor is used to deposit MnCo₂O₄ (MCO) nanoflakes on Ni-foam at different reaction time. The deposited MCO films are studied by a series of different characterizations. The polycrystalline nature of MCO films is observed through XRD and HR-TEM analysis, while the FT-IR study has confirmed the functional bonding in MCO samples. The distribution of elements and their oxidation state in MCO films are analyzed by EDAX mapping and XPS study. The growth of the nanoflake structure on the Ni-foam is observed by SEM and TEM analysis. It is observed that the MCO film deposited at 6 h reaction time exhibited better structural and morphological properties. Further, the highest surface area of 37 m²/g with a mesoporous nature is exhibited by the MCO-3 sample. Interestingly, MCO-3 film exhibits better structural stability and mesoporous characteristics, as evidenced by its maximum specific capacitance at 1 mA/cm² of 738 F/g. Additionally, MCO-3 film has shown a good cycling stability of 94.2 % over 5000 cycles. Promising performance metrics, including a specific energy density of 35.7 Wh/kg and a power density of 208.3 W/kg, are exhibited by the fabricated asymmetric device. Notably, excellent cycling stability is demonstrated by the device, with 91.6 % of its initial capacitance retained after 5000 cycles while maintaining a high Coulombic efficiency at 95.4 %. These outcomes underscore the significant potential of MnCo₂O₄-based binder-less films for advance supercapacitors.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109328"},"PeriodicalIF":4.2,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unique II-scheme heterojunction polyimide/Bi2MoO6 composite photocatalyst for degradation of Tetracycline hydrochloride","authors":"Yiran Chen,&nbsp;Min Fu,&nbsp;Mei Yang,&nbsp;Jinwu Bai,&nbsp;Yi Li,&nbsp;Meng Fang,&nbsp;Lu Peng","doi":"10.1016/j.mssp.2025.109337","DOIUrl":"10.1016/j.mssp.2025.109337","url":null,"abstract":"<div><div>This study effectively built polyimide/Bi₂MoO₆(PI/BMO) heterojunction composites for the first time, utilizing tetracycline hydrochloride as the target pollutant for degradation. The photocatalytic activity of the PI/BMO composite exceeded that of the individual monomers, polyimide (PI) and Bi₂MoO₆(BMO), by 83 % and 27 %, respectively. The superior photocatalytic degradation efficacy of the PI/BMO composites was ascribed to the establishment of type II heterojunctions and an increased specific surface area. The BET results showed that the increased specific surface of PI/BMO provided more active sites to photocatalytically degrade tetracycline (TC). Trapping experiments and the EPR facility demonstrate that ·O₂⁻and h⁺ are the primary active species in the photocatalytic process. Finally, the possible pathways for photocatalytic degradation of tetracycline by the materials were analyzed by HPLC-MS. This study presents a novel organic-inorganic heterojunction composite material, which may also offer insights into addressing the growing concern of antibiotic pollution.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109337"},"PeriodicalIF":4.2,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New insights into the dopant size-ionic transport relationship for Ln2O3-doped Ceria (Ln = Yb, Er, Ho, Y, Dy, Gd, Eu, Sm, Nd, and La) electrolytes through statistical moment calculations","authors":"Ho Khac Hieu ,&nbsp;Le Thu Lam","doi":"10.1016/j.mssp.2025.109317","DOIUrl":"10.1016/j.mssp.2025.109317","url":null,"abstract":"<div><div>The type of dopant used is one of the crucial factors for the improvement of rare-earth-doped ceria (CeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) electrolytes in solid oxide fuel cell technologies. Nonetheless, the mechanism leading to the relationship between dopant size and electrical properties remains incomplete. Utilizing statistical moment method (SMM), we investigate the elastic strain caused by the size misfit between the dopants and host cation and its influences on the ionic transport in Ln<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>-doped CeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> (Ln = Yb, Er, Ho, Y, Dy, Gd, Eu, Sm, Nd, and La). The lattice distortion at the initial point controls the preferential location of oxygen vacancy around dopant and that at the transition point governs the open channels for vacancy migration. The effective binding energy between oxygen vacancy and dopant depends non-linearly on the dopant radius while the vacancy migration increases as the dopant radius becomes larger. The behavior of effective binding energy is ascribed to the competitive effect between the elastic and Coulomb energies. The weakest dependence of ionic conductivity on the temperature is found for Ln = Sm while the strongest influence is exhibited for Ln = Yb. The curves of activation energy and ionic conductivity versus the dopant radius reveal the optimal dopant for Ln<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>-doped CeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> electrolytes. The dopant size becomes an essential factor in controlling the ionic conductivity of ceria-based solid electrolytes. Our results are well supported by other calculations and experiments. This work thereby offers the new insights into the fundamental atomistic mechanisms that control the dopant size-ionic transport relationship in rare-earth-doped CeO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> electrolytes.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"190 ","pages":"Article 109317"},"PeriodicalIF":4.2,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}