Materials Science in Semiconductor Processing最新文献

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A room temperature ZnO:Ga NWs&NSs/MEMS H2S gas sensor 室温 ZnO:Ga NWs&NSs/MEMS H2S 气体传感器
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-23 DOI: 10.1016/j.mssp.2024.109149
Chun-Wei Huang, Chia-Ying Wu, Ting-Jen Hsueh
{"title":"A room temperature ZnO:Ga NWs&NSs/MEMS H2S gas sensor","authors":"Chun-Wei Huang,&nbsp;Chia-Ying Wu,&nbsp;Ting-Jen Hsueh","doi":"10.1016/j.mssp.2024.109149","DOIUrl":"10.1016/j.mssp.2024.109149","url":null,"abstract":"<div><div>This study uses nanotechnology, MEMS technology and doping technology to produce a room temperature ZnO:Ga H<sub>2</sub>S gas sensor with a nanowires hybrid nanosheets (NWs&amp;NSs) structure. ZnO:Ga NWs&amp;NSs is fabricated by adding gallium nitrate hydrate (GNH) to an aqueous solution to grow ZnO nanowires (NWs). The results for SEM show that ZnO NWs grow on the sensing material but e non-IDE regions have a nanosheet structure. EDS results show that Ga element is almost doped in the ZnO nanosheets. XRD analysis shows that the diffraction peaks for the ZnO:Ga NWs&amp;NSs are attributed to lanes of the Wurtzite hexagonal. In terms of the gas sensing characteristics of the ZnO:Ga NWs&amp;NSs/MEMS sensor, it has a greater sensor response than a ZnO NWs/MEMS and a ZnO thin film/MEMS gas sensor at room temperature with a H<sub>2</sub>S concentration of 0.8 ppm. The average response time is 22.4 s and the recovery time is 16.8 s for a ZnO:Ga NWs&amp;NSs/MEMS gas sensor that operates at room temperature with a 0.4 ppm H<sub>2</sub>S ambiance. The ZnO:Ga NWs&amp;NSs/MEMS gas sensor is also less sensitive to CO, CO<sub>2</sub>, H<sub>2</sub> and SO<sub>2</sub>. These experimental results show the ZnO:Ga NWs&amp;NSs/MEMS H<sub>2</sub>S gas sensor is stable, reproducible and selective.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109149"},"PeriodicalIF":4.2,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705346","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}
引用次数: 0
Thermodynamic stability and optoelectronic properties of rock salt MgSxO1-x ternary alloys through (TB-mBJ) approach: For ultra-violet detection 通过(TB-mBJ)方法研究岩盐 MgSxO1-x 三元合金的热力学稳定性和光电特性:用于紫外线探测
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-23 DOI: 10.1016/j.mssp.2024.109136
Miloud Benchehima , Nadir Hassani , Kada Benchikh , Hamza Abid
{"title":"Thermodynamic stability and optoelectronic properties of rock salt MgSxO1-x ternary alloys through (TB-mBJ) approach: For ultra-violet detection","authors":"Miloud Benchehima ,&nbsp;Nadir Hassani ,&nbsp;Kada Benchikh ,&nbsp;Hamza Abid","doi":"10.1016/j.mssp.2024.109136","DOIUrl":"10.1016/j.mssp.2024.109136","url":null,"abstract":"<div><div>In this work, we investigated the thermodynamic stability and optoelectronic properties of MgS<sub>x</sub>O<sub>1-x</sub> (0≤x ≤ 1) ternary alloys in rock salt phase. These properties have been carefully described using the full-potential linearized augmented plane wave (FP-LAPW) formalism within the framework of density functional theory (DFT). Structural properties and total energies of MgS<sub>x</sub>O<sub>1-x</sub> ternaries have been calculated using generalized gradient approximation of Wu and Cohen (WC-GGA) approach for different concentrations (x). It is found that the calculated lattice constant of MgS<sub>x</sub>O<sub>1-x</sub> ternaries increases with increasing sulfur (S) concentrations while its bulk modulus decreases. Based on the regular solution model, we have determined the thermodynamic stability of MgS<sub>x</sub>O<sub>1-x</sub>. In addition to (WC-GGA), we used the Becke-Johnson approach modified by Tran-Blaha (TB-mBJ). To explore the potential of MgS<sub>x</sub>O<sub>1-x</sub> ternary alloys in rock salt phase for optoelectronic applications, we have calculated and analyzed their optical properties in detail in the energy range of 0–50 eV. Our obtained results predict that MgS<sub>x</sub>O<sub>1-x</sub> ternary alloys can be effectively used in optical devices operating in the ultraviolet (UV) spectrum.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109136"},"PeriodicalIF":4.2,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705345","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}
引用次数: 0
Multi-crack spatial propagation evolution analysis of 3D-TSV under thermal-electric-mechanical coupling field 热-电-机耦合场下 3D-TSV 的多裂纹空间传播演化分析
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-22 DOI: 10.1016/j.mssp.2024.109128
Kaihong Hou , Zhengwei Fan , Yonggui Chen , Shufeng Zhang , Yashun Wang , Xun Chen
{"title":"Multi-crack spatial propagation evolution analysis of 3D-TSV under thermal-electric-mechanical coupling field","authors":"Kaihong Hou ,&nbsp;Zhengwei Fan ,&nbsp;Yonggui Chen ,&nbsp;Shufeng Zhang ,&nbsp;Yashun Wang ,&nbsp;Xun Chen","doi":"10.1016/j.mssp.2024.109128","DOIUrl":"10.1016/j.mssp.2024.109128","url":null,"abstract":"<div><div>As an interconnected microstructure, Through-Silicon Via (TSV) play a vital role in three-dimension (3D) chip. With the improvement of interconnection density, the reliability problems origin from interface crack initiation and propagation become increasingly prominent. In this study, the effects of the crack type, crack propagation direction, current magnitude and direction on the spatial characteristic of crack propagation under thermal-electric-mechanical coupling field is deeply investigated based on 3D J-integral-based fracture mechanics method. Results shows that: 1) Crack J-integral is consistent with the variation of ambient temperature and positively correlated with the current magnitude; 2) When the current direction is same as crack propagation direction, electron holes will gradually accumulate at crack tip, which can accelerate the crack propagation rate; 3) Different cracks will present different morphological characteristics, the shell pattern cracks can be found at RDL-SiO<sub>2</sub> and Si-SiO<sub>2</sub> cracks, and the internal cracks TSV-Cu present irregular trapezoidal shape. Relevant result is hope to provide certain references for the reliability analysis and optimal design of TSV.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109128"},"PeriodicalIF":4.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705272","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}
引用次数: 0
Electronically tunable Z-scheme GaS/AlSb heterojunction and its optical properties 电子可调谐 Z 型 GaS/AlSb 异质结及其光学特性
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-22 DOI: 10.1016/j.mssp.2024.109141
Xintong Lv, Lijun Luan, Liuyang Han, Yanyan Zhao, Guohai Li, Li Duan
{"title":"Electronically tunable Z-scheme GaS/AlSb heterojunction and its optical properties","authors":"Xintong Lv,&nbsp;Lijun Luan,&nbsp;Liuyang Han,&nbsp;Yanyan Zhao,&nbsp;Guohai Li,&nbsp;Li Duan","doi":"10.1016/j.mssp.2024.109141","DOIUrl":"10.1016/j.mssp.2024.109141","url":null,"abstract":"<div><div>This work investigates the geometric structure, electronic and optical properties of the GaS/AlSb van der Waals heterojunction (vdwH) using first-principles density functional theory (DFT) calculations. The investigation reveals that the pristine GaS/AlSb heterojunction, featuring a 3.40 Å interlayer distance, exhibits the utmost structural stability. Furthermore, this junction displays a narrowed band gap in comparison to its constituent monolayers, thereby facilitating the efficient generation and excitation of photogenerated carriers. The heterojunction belongs to the Z-scheme heterojunction in Type-II, which is more conducive to the enhancement of the redox capability of the heterostructure. The GaS/AlSb heterojunction has a higher Ultraviolet Rays (UV) absorption coefficient, which is valuable for applications in the field of UV photodetectors. Upon the application of both an electric field and strain to the GaS/AlSb van der Waals heterostructure (vdwH), it is found the band gap size of the heterojunction, and the direction of electron transfer can be effectively regulated. The light absorption coefficient and absorption range of heterojunctions can be improved to some extent by applying external strains, which can effectively improve the optical performance of the heterojunction. This study can provide a theoretical basis for the application of GaS/AlSb vdwH in future optoelectronic devices.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109141"},"PeriodicalIF":4.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705274","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}
引用次数: 0
Investigation of the growth temperature of AlGaAs barrier layer on optical and crystal quality of InGaAs/AlGaAs multi-quantum wells and AlGaAs single layer grown by molecular beam epitaxy (MBE) 研究 AlGaAs 阻挡层的生长温度对分子束外延 (MBE) 法生长的 InGaAs/AlGaAs 多量子阱和 AlGaAs 单层的光学和晶体质量的影响
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-22 DOI: 10.1016/j.mssp.2024.109140
Simin Liu , Lin Shang , Shufang Ma , Bocang Qiu , Zhi Yang , Haitao Feng , Junzhao Zhang , Ruisi Cheng , Bo Li , Bingshe Xu
{"title":"Investigation of the growth temperature of AlGaAs barrier layer on optical and crystal quality of InGaAs/AlGaAs multi-quantum wells and AlGaAs single layer grown by molecular beam epitaxy (MBE)","authors":"Simin Liu ,&nbsp;Lin Shang ,&nbsp;Shufang Ma ,&nbsp;Bocang Qiu ,&nbsp;Zhi Yang ,&nbsp;Haitao Feng ,&nbsp;Junzhao Zhang ,&nbsp;Ruisi Cheng ,&nbsp;Bo Li ,&nbsp;Bingshe Xu","doi":"10.1016/j.mssp.2024.109140","DOIUrl":"10.1016/j.mssp.2024.109140","url":null,"abstract":"<div><div>The effect of growth temperature on the crystal quality and optical properties of InGaAs/AlGaAs multiple quantum wells (MQWs) with AlGaAs barriers was studied. The AlGaAs layers and InGaAs/AlGaAs MQWs were grown using molecular beam epitaxy (MBE). High-resolution X-ray diffraction (HRXRD) and photoluminescence (PL) were employed to assess the interface smoothness and optical properties of the materials. HRXRD analysis reveals that increasing barrier growth temperature can lead to the degradation of interface quality, as well as the decrease in the indium content and well thickness in InGaAs/AlGaAs MQWs. But the PL integral signal which is the integration of the PL spectral intensity, and represents the normalized photon number produced by the PL process increase instead. The AlGaAs single layer analysis reveals increasing temperature can increase its crystal quality and interfaces smoothness, leading to enhanced radiation recombination efficiency.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109140"},"PeriodicalIF":4.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142706029","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}
引用次数: 0
Fabrication of nickel-tetramine phthalocyanine-sugarcane pith graphene oxide composites for the efficient photocatalytic degradation of aniline blue and eosin B 制备用于高效光催化降解苯胺蓝和曙红 B 的镍-四胺酞菁-甘蔗髓氧化石墨烯复合材料
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-22 DOI: 10.1016/j.mssp.2024.109142
Luo Shaohua , Tu Xinman , Li Jun
{"title":"Fabrication of nickel-tetramine phthalocyanine-sugarcane pith graphene oxide composites for the efficient photocatalytic degradation of aniline blue and eosin B","authors":"Luo Shaohua ,&nbsp;Tu Xinman ,&nbsp;Li Jun","doi":"10.1016/j.mssp.2024.109142","DOIUrl":"10.1016/j.mssp.2024.109142","url":null,"abstract":"<div><div>In this study, sugarcane pith was used to prepare graphene oxide (GO), and sugarcane pith graphene oxide (SPGO) was bonded to nickel-tetramine phthalocyanine (NiTAPc) to synthesize NiTAPc-SPGO. The NiTAPc-SPGO photocatalytic performance was evaluated by measuring aniline blue (AB) and eosin B (EB) photodegradation under xenon lamp irradiation. The effect of reaction conditions, such as dark storage conditions, with or without H<sub>2</sub>O<sub>2</sub>, on the photocatalytic degradation of these dyes was investigated. The materials were characterized using ultraviolet–visible (UV–vis) spectroscopy, Fourier transform infrared spectroscopy, UV–Vis diffuse reflectance spectroscopy, X-ray diffraction, electrochemical impedance spectroscopy, and scanning electron microscopy. Furthermore, a suitable mechanism for the NiTAPc-SPGO-mediated photocatalytic degradation of the dyes was proposed. The results showed that NiTAPc-SPGO had a higher degradation ability for EB (93.32 %) and for AB (84.79 %) in the presence of 1.5 mL H<sub>2</sub>O<sub>2</sub>. H<sub>2</sub>O<sub>2</sub> and NiTAPc-SPGO showed synergistic effects, which accelerate the dye's degradation degree and rate. Under xenon lamp irradiation, the NiTAPc in NiTAPc-SPGO turned into the excited state, which disintegrated into hole–electron pairs. The NiTAPc-SPGO composite material showed lower circular impedance and resistivity and enhanced conductivity and ability to separate light-generated carriers than SPGO.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109142"},"PeriodicalIF":4.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705283","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}
引用次数: 0
Semiconducting biomass-based amorphous carbon films and their potential application in photovoltaic devices 基于生物质的半导体无定形碳薄膜及其在光伏设备中的潜在应用
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-22 DOI: 10.1016/j.mssp.2024.109122
Endhah Purwandari , Retno Asih , Sudarsono , Diky Anggoro , Budhi Priyanto , Gerald Ensang Timuda , Malik Anjelh Baqiya , Iman Santoso , Hideki Nakajima , Muhammad Mahyiddin Ramli , Agus Subekti , Darminto
{"title":"Semiconducting biomass-based amorphous carbon films and their potential application in photovoltaic devices","authors":"Endhah Purwandari ,&nbsp;Retno Asih ,&nbsp;Sudarsono ,&nbsp;Diky Anggoro ,&nbsp;Budhi Priyanto ,&nbsp;Gerald Ensang Timuda ,&nbsp;Malik Anjelh Baqiya ,&nbsp;Iman Santoso ,&nbsp;Hideki Nakajima ,&nbsp;Muhammad Mahyiddin Ramli ,&nbsp;Agus Subekti ,&nbsp;Darminto","doi":"10.1016/j.mssp.2024.109122","DOIUrl":"10.1016/j.mssp.2024.109122","url":null,"abstract":"<div><div>Amorphous carbon (<em>aC</em>) is highly appealing because of its unique structure, electrical and optical properties, making it appropriate for various applications, especially in energy conversion. This work presents a comprehensive study on the synthesis of <em>aC</em> materials, including both intrinsic (i-type) and doped conditions (p- and n-type), to enhance the performance of photovoltaic films. Carbon materials are derived from biomass using a straightforward and environmentally conscious technique. The obtained carbon compound demonstrates an amorphous state with a substantial prevalence of the <em>sp</em><sup>2</sup> C=C component. Raman spectroscopy and electron microscopy confirmed the stacking of 2D layers forming a multilayer graphene structure. The carbon compound prepared <em>AC</em> films deposited onto a quartz glass surface via spray coating. The films have a thickness ranging from 247 to 478 nm. The dielectric constants of the optical parameters reveal resonant exciton features at a photon energy of ∼3.8 eV, whereas the real component exhibits semiconductive properties. The refractive indices of the p-, i-, and n-layers, which have gap energies in decreasing order, demonstrate a decline. The optical conductivity of <em>aC</em> is higher than that of amorphous silicon, specifically 0.54 × 10<sup>3</sup>Ω<sup>−1</sup>cm<sup>−1</sup>, 0.48 × 10<sup>3</sup> Ω<sup>−1</sup>cm<sup>−1</sup>, and 0.53 × 10<sup>3</sup> Ω<sup>−1</sup>cm<sup>−1</sup> for the p-, i-, and n-type films, respectively. Based on this outcome, it is reasonable to suggest that the recently developed material is potentially important as a photovoltaic device.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109122"},"PeriodicalIF":4.2,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705356","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}
引用次数: 0
Impact of porous silicon thickness on thermoelectric properties of silicon-germanium alloy films produced by electrochemical deposition of germanium into porous silicon matrices followed by rapid thermal annealing 多孔硅厚度对通过电化学沉积锗到多孔硅基质并快速热退火制备的硅锗合金薄膜热电性能的影响
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-21 DOI: 10.1016/j.mssp.2024.109148
Nikita Grevtsov , Eugene Chubenko , Ilya Gavrilin , Dmitry Goroshko , Olga Goroshko , Ilia Tsiniaikin , Vitaly Bondarenko , Maksim Murtazin , Alexey Dronov , Sergey Gavrilov
{"title":"Impact of porous silicon thickness on thermoelectric properties of silicon-germanium alloy films produced by electrochemical deposition of germanium into porous silicon matrices followed by rapid thermal annealing","authors":"Nikita Grevtsov ,&nbsp;Eugene Chubenko ,&nbsp;Ilya Gavrilin ,&nbsp;Dmitry Goroshko ,&nbsp;Olga Goroshko ,&nbsp;Ilia Tsiniaikin ,&nbsp;Vitaly Bondarenko ,&nbsp;Maksim Murtazin ,&nbsp;Alexey Dronov ,&nbsp;Sergey Gavrilov","doi":"10.1016/j.mssp.2024.109148","DOIUrl":"10.1016/j.mssp.2024.109148","url":null,"abstract":"<div><div>Silicon-germanium alloy films were formed by electrochemical deposition of germanium into porous silicon matrices with thicknesses varying from 1.5 to 10 μm followed by subsequent rapid thermal processing at 950 °C in an inert atmosphere. Study of the fabricated structures using SEM and Raman spectroscopy, as well as measurements of their electrical conductivity and thermoelectric properties revealed that the highest Seebeck coefficient (−505 μV/K at 450 K) and Power Factor (1950 μW/(m·K<sup>2</sup>) at 400 K) values were obtained when a 5 μm-thick porous silicon was used as a structural matrix. Under such conditions, an optimal balance between electrical conductivity, structural disorder and electrical insulation from the substrate is achieved due to the presence of a residual porous underlayer, making it possible to maximize the film's thermoelectric performance. The obtained silicon-germanium alloy films are deemed suitable for the fabrication of both discrete and integrated thermoelectric devices based on monocrystalline silicon substrates.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109148"},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705271","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}
引用次数: 0
Exploring the influence of end-capped moieties on the photovoltaic properties of thiazolo [5,4-d] thiazole based compounds: DFT/TD-DFT approaches 探索末端封端分子对噻唑并[5,4-d]噻唑类化合物光伏特性的影响:DFT/TD-DFT 方法
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-21 DOI: 10.1016/j.mssp.2024.109126
Mashal Khan , Sidra Akram , Iqra Shafiq , Saifullah Bullo , Saad M. Alshehri , Suvash Chandra Ojha
{"title":"Exploring the influence of end-capped moieties on the photovoltaic properties of thiazolo [5,4-d] thiazole based compounds: DFT/TD-DFT approaches","authors":"Mashal Khan ,&nbsp;Sidra Akram ,&nbsp;Iqra Shafiq ,&nbsp;Saifullah Bullo ,&nbsp;Saad M. Alshehri ,&nbsp;Suvash Chandra Ojha","doi":"10.1016/j.mssp.2024.109126","DOIUrl":"10.1016/j.mssp.2024.109126","url":null,"abstract":"<div><div>Non-fullerene acceptors-based organic solar cells (NFA-OSCs) with unfused central cores retain significant optoelectronic features in recent years. Herein, eight new derivatives (<strong>TCTD1</strong>–<strong>TCTD8</strong>) were designed from <strong>TCTR</strong> reference to enlighten their photovoltaic and optoelectronic properties. The structural modulation of <strong>TCTR</strong> is performed at its both terminal ends with different unique benzothiophene based acceptors. Following this, the DFT/TD-DFT methods were accomplished to perform various analyses such as frontier molecular orbitals (FMOs), density of states (DOS), UV–Vis spectra, transition density matrix (TDM), binding energy (E<sub>b</sub>), open circuit voltage (<em>V</em><sub><em>oc</em></sub>) and hole-electron investigations. The findings of FMOs and UV–Vis revealed that the newly designed compounds showed comparable band gaps (2.13–2.32 eV) with bathochromic shifts in both the chloroform solvent (702.30–753.06 nm) and gas phase (655.72–695.84 nm) as compared to <strong>TCTR</strong> (2.29 eV, 715.26 and 668.52 nm, respectively). The TDM, DOS and hole-electron plots represented the good charge transfer (CT) and exciton dissociation in all the derivatives. Their <em>V</em><sub>oc</sub> was calculated <em>via</em> the donor polymer (<strong>PBDB-T</strong>) and significant results were obtained (1.34–1.67 V). Among all the afore-mentioned derivatives, <strong>TCTD7</strong> exhibited the least band gap (2.13 eV), highest <em>λ<sub>max</sub></em> (753.06 and 695.84 nm in chloroform solvent and gas, accordingly) and E<sub>b</sub> (0.49 eV) values. These results illustrated the greater rate of exciton dissociation which led towards efficient photovoltaic response in the compound (<strong>TCTD7</strong>). The theoretical study marked the unique properties of newly designed unfused NFAs which aid the experimentalists in their utilization for synthesizing efficient photovoltaic materials.</div></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":"187 ","pages":"Article 109126"},"PeriodicalIF":4.2,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142705270","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}
引用次数: 0
A comprehensive analysis of the structural, phonon, electronic, mechanical, optical, and thermophysical properties of cubic Ca3SbX3 (X = Cl, Br): DFT - GGA and mBJ studies 全面分析立方 Ca3SbX3(X = Cl、Br)的结构、声子、电子、机械、光学和热物理性质:DFT - GGA 和 mBJ 研究
IF 4.2 3区 工程技术
Materials Science in Semiconductor Processing Pub Date : 2024-11-20 DOI: 10.1016/j.mssp.2024.109133
Heider A. Abdulhussein , Md Adil Hossain , Asif Hosen , Diana Dahliah , Mohammed S. Abu-Jafar , Amine Harbi , Redi Kristian Pingak , M. Moutaabbid , Istiak Ahmed Ovi , Md Riazul Islam , Md Kaab Bin Hossen
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