Diamond and Related Materials最新文献

{"title":"A metamaterial broadband absorber by tuning single graphene material for various terahertz domain applications","authors":"Nagandla Prasad ,&nbsp;Boddapati Taraka Phani Madhav ,&nbsp;Neelaveni Ammal Murugan ,&nbsp;Sudipta Das ,&nbsp;Torki Altameem ,&nbsp;Walid El-Shafai","doi":"10.1016/j.diamond.2024.111705","DOIUrl":"10.1016/j.diamond.2024.111705","url":null,"abstract":"<div><div>A broadband metamaterial-based absorber (MTMA) with a broad absorptance response is proposed in this research article, which contains a straightforward structure with three layers namely lossy silicon functioning as a dielectric medium, copper as a bottom conductive layer, and finally graphene-based top layer as a radiating patch. The geometry of the MTMA consists of an octagon-shaped patch surrounded by a rectangular strip-connected square-type ring. The lossy silicon is the dielectric material, with a thickness (d) of 4 μm. The ground (bottom) conductive layer is of copper having 0.1 μm thickness (tg) and a conductivity (σ) of 5.9 × 10⁷ s/m. At a temperature of 300° Kelvin, graphene material with a thickness of 1 nm is used for the proposed absorber. Moreover, it possesses a polarization-insensitive (PIS) nature. A broad spectrum with &gt;90 % absorptance is obtained by fixing the graphene material's chemical potential to 0.7 eV (eV) and the relaxation time to 0.1 ps. The design of MTMA possesses straightforward construction without having multiple dielectric or conductive layers. It provides an excellent absorptance near unity (99 %) over the operating frequency range with a compact size of 2.5 × 2.5 × 4 μm³. It achieves an absorptance bandwidth of 3.26 THz within the terahertz domain covering a broad spectrum from 8.20 to 11.46 THz. The structure produces the same absorptance bandwidth irrespective of changes in polarization angle. Additionally, the proposed configuration is validated using an equivalent electrical circuit (ECC) model with the help of the ADS tool. The exclusive behavior of the propounded absorber in the terahertz band points to possible applications in various terahertz-based devices for spectroscopy, energy harvesting, high-speed wireless communications, food processing, detection, imaging, and sensing, etc.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111705"},"PeriodicalIF":4.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Highly dispersed nanocomposite based on magnesium ion modified and silver nanoparticles loaded graphene oxide for enhanced antibacterial activity of silicone coatings","authors":"Xufeng Zhang ,&nbsp;Zhanping Zhang ,&nbsp;Qi'’an Chen ,&nbsp;Jialiang Xing ,&nbsp;Yuhong Qi ,&nbsp;Zhilian Wu","doi":"10.1016/j.diamond.2024.111702","DOIUrl":"10.1016/j.diamond.2024.111702","url":null,"abstract":"<div><div>Silver nanoparticles (Ag NPs) possess excellent antibacterial properties and have received widespread attention. However, the poor dispersion and easy aggregation of Ag NPs can severely diminish their antibacterial efficacy, limiting their practical applications. In this work, we report a simple method for preparing graphene oxide (GO) nanocomposites (Mg-GO/Ag NPs), in which GO is modified by Mg²⁺ and uniformly loaded with Ag NPs. The Ag NPs have an average diameter of approximately 11.14 nm, and uniformly are deposited on the surface of the GO. Compared with GO, the dispersion of Mg-GO/Ag NPs in deionized water (DW) and <em>N</em>, <em>N</em>-dimethylformamide (DMF) is significantly improved. The reaction principle of preparing Mg-GO/Ag NPs was revealed by gas chromatography–mass spectrometry (GC–MS). Additionally, we studied the antibacterial properties of Mg-GO/Ag NPs coatings against marine bacteria and <em>Navicula tenera</em>. This study introduces a novel approach for the preparation of high-efficiency silver-based antifouling coatings, with promising potential for a wide range of marine antifouling applications.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111702"},"PeriodicalIF":4.3,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication and performance assessment of coin cell supercapacitors with multiwalled carbon nanotube-supported mixed metal oxide nanocomposites and redox additive electrolyte","authors":"G. Hariharan ,&nbsp;V. Shanmugapriya ,&nbsp;S. Bharathi ,&nbsp;Raju Suresh Kumar ,&nbsp;Abdulrahman I. Almansour ,&nbsp;A. Arivarasan","doi":"10.1016/j.diamond.2024.111689","DOIUrl":"10.1016/j.diamond.2024.111689","url":null,"abstract":"<div><div>In the realm of supercapacitor applications, the fabrication of coin cell supercapacitors with superior performances played a crucial role. In this work, an asymmetrical type coin supercapacitor was fabricated with multiwalled carbon nanotube supported mixed metal oxide (CuO/CoO@MWCNT - CCM) nanocomposites (NCs) and potassium ferrocyanide incorporated KOH based redox additive electrolyte (RAE). The synergistic effect and the enhanced conductivity by the mixed metal oxides and MWCNT, respectively, were acted as the performance enhancer for electrode performances. On the other hand, RAE with optimized concentration provided additional redox active sites for superior performances. The combined effect of CCM NCs and RAE, were responsible for the superior performances. CCM NCs were prepared by one-pot hydrothermal technique and characterized. Working electrodes with CCM NCs were fabricated by doctor blade method and evaluated in KOH and RAE. It exhibited 1838.55 Fg⁻¹ of specific capacitance (C_sp) in RAE. Assembled asymmetrical supercapacitors with CCM NCs modified working electrode and activated carbon based anode, delivered 123.91 Fg⁻¹ of C_sp at 2.75 Ag⁻¹ in RAE. The assembled supercapacitors delivered the highest energy density of 27.53 Wh kg⁻¹ and power density of 1875 W kg⁻¹ in RAE with an impressive 82.89 % of cyclic retention after 5000 GCD cycles. Finally, an asymmetric coin cell supercapacitor (CR2302) was fabricated with CCM NCs and RAE. The fabricated coin cell delivered the charge and discharge capacities of 157.72 and 55.99 mAh g⁻¹, respectively in KOH, whereas these values were significantly improved 172.46 and 126.2 mAh g⁻¹ respectively, in RAE. It proved that the fabricated coin cell supercapacitors performed well in terms of maximum charge and discharge performances in RAE compared to conventional KOH.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111689"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538343","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hybrid CoFe2O4-CNTs-graphene: Synthesis and characterization for energy storage devices","authors":"Krutika L. Routray,&nbsp;Sunirmal Saha","doi":"10.1016/j.diamond.2024.111698","DOIUrl":"10.1016/j.diamond.2024.111698","url":null,"abstract":"<div><div>Hybrid materials play a crucial role in a spectrum of energy storage devices. Among them CoFe₂O₄–CNT–graphene hybrid stands out as versatile magnetic materials with wide-ranging applications spanning electronics, magnetism, and sensor industries. In this study, we synthesized CoFe₂O₄–CNT–graphene hybrid utilizing ultrasonication method. This fabrication method resulted in the formation of CoFe₂O₄ nanoparticles, along with bamboo-like carbon nanotubes (CNTs) and graphene nanosheets which collectively establish an open three-dimensional structure. Thorough analyses were conducted on the synthesized nano-composites employing various characterization techniques such as XRD, FT-IR, Raman and FESEM. Further characterization through XPS confirmed the formation of spinel ferrites, detecting the presence of carbon sp², C_1s, carboxylates (O-C-OH), and sp³ carbon, indicating the presence of carbon‑carbon (C<img>C) bonds and confirms the energy levels of Co2p^1/2 and Co2p^3/2 indicating the effective incorporation of CFO onto the CNT/graphene surface. Analysis of dielectric parameters revealed promising characteristics for high-frequency devices, attributed to low dielectric loss, high quality factor, short relaxation time, and diverse responses exhibited by these materials. The M–H loops of the composite samples displayed ferromagnetic hysteresis behavior due to the presence of ferrite in the matrices. The coercivity value shows a slight improvement in the hybrid samples, while saturation magnetization values decrease, indicating a 1:1 weight ratio of ferrite particles to the host matrix with the incorporation of nonmagnetic CNTs and graphene, and the Hc value increases with the addition of these carbon-based materials due to increased surface anisotropy energy. Upon evaluation of dielectric and magnetic properties the hybrid materials demonstrated an enhanced dielectric and magnetic properties which render these materials suitable for utilization across a spectrum of energy storage devices.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111698"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Light harvesting S-scheme g-C3N4/TiO2/M photocatalysts for efficient removal of hazardous moxifloxacin","authors":"Misbah Malik ,&nbsp;Muhammad Altaf Nazir ,&nbsp;Hasan M. Khan ,&nbsp;Syed Shoaib Ahmad Shah ,&nbsp;Aqsa Anum ,&nbsp;Aziz Ur Rehman ,&nbsp;Abeer Hashem ,&nbsp;Graciela Dolores Avila-Quezada ,&nbsp;Elsayed Fathi Abd_Allah","doi":"10.1016/j.diamond.2024.111673","DOIUrl":"10.1016/j.diamond.2024.111673","url":null,"abstract":"<div><div>The development of advanced photocatalysts with enhanced efficiency for environmental remediation is critical for addressing persistent organic pollutants like Moxifloxacin. In this study, we present a novel S-scheme heterojunction g-C₃N₄/TiO₂/M photocatalyst designed to optimize light harvesting and charge separation for the effective degradation of Moxifloxacin. The innovative S-scheme configuration enables superior charge transfer dynamics by retaining potent photogenerated electrons in the conduction band of TiO₂ and holes in the valence band of g-C₃N₄, significantly improving photocatalytic performance compared to conventional Type-II systems. Heterogeneous photocatalysis, particularly using TiO₂-based materials, offers a promising approach. Here, we synthesized TiO₂ hybridized with metal-doped g-C₃N₄ (GCNTM) via a simple hydrothermal method. The fabricated nanocomposites were characterized using SEM, XRD, FTIR, and UV–Vis (DRS). These GCNTM nanocomposites were employed for the degradation of hazardous Moxifloxacin (MXF) under visible light. Detailed analysis of the photocatalytic mechanism reveals that the synergistic interaction between g-C₃N₄, TiO₂, and the co-catalyst M not only broadens the light absorption spectrum but also enhances the separation and lifespan of charge carriers. Among the synthesized materials, GCNTLa demonstrated the highest degradation efficiency, achieving 96 % removal of MXF. This enhanced activity is attributed to the effective suppression of charge recombination, leading to the generation of reactive species responsible for MXF degradation. Additionally, GCNTM showed remarkable stability and reusability, with only a 6 % reduction in efficiency after five cycles, confirming its high reusability and mechanical stability. Our S-scheme photocatalyst demonstrates a marked increase in the degradation rate of Moxifloxacin under visible light irradiation, highlighting its potential for practical environmental applications.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111673"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of synthesis pressure on the properties of PcBN composites","authors":"Peicheng Mo,&nbsp;Jiarong Chen,&nbsp;Peixun Wang,&nbsp;Xiaoyi Pan,&nbsp;Jun Zhang,&nbsp;Kai Li,&nbsp;Chao Chen","doi":"10.1016/j.diamond.2024.111697","DOIUrl":"10.1016/j.diamond.2024.111697","url":null,"abstract":"<div><div>Polycrystalline cubic boron nitride (PcBN) composites were synthesized under high-temperature and high-pressure (HPHT) conditions using TiC, Al and Ti as binders. This study explores the influence of varying synthesis pressures on the microstructure, interfacial bonding, densification, and mechanical properties of PcBN composites. The test results indicate that as synthesis pressure increased, the diffusion of Al and Ti elements to the surface of cBN particles was enhanced. This facilitates the migration of Ti atoms through the Al-rich matrix to the surface layer of cBN, thus accelerating the chemical interaction. At the highest pressure of 6 GPa, the hardness, flexural strength and fracture toughness of the samples achieved their maximum values: 3719 Hv, 1090 MPa, and 7.6 MPa.m^1/2, respectively. Additionally, the material exhibits excellent cutting properties. Crack bridging, crack deflection, particle pullout and transgranular fracture were observed during the fracture process of the samples. Indicating strong interfacial bonding between cBN and the binder, which contributes to the material's enhanced toughness.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111697"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561318","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of Co3O4@C/Ti3C2Tx MXene composites for enhanced electromagnetic wave absorption","authors":"Yunxi Hou ,&nbsp;Zhen Jia ,&nbsp;Hanli Zheng ,&nbsp;Zewei Hu ,&nbsp;Lu Shen ,&nbsp;Dongyu Liu ,&nbsp;Lu Li ,&nbsp;Shiwei Liu ,&nbsp;Yue Liu ,&nbsp;Shitao Yu","doi":"10.1016/j.diamond.2024.111692","DOIUrl":"10.1016/j.diamond.2024.111692","url":null,"abstract":"<div><div>Due to the harmful effects of electromagnetic pollution on human bodies and electronic devices, efficient microwave absorbing materials have garnered significant attention. In this paper, highly efficient microwave-absorbing Co₃O₄@C/Ti₃C₂T_x composites were synthesized by a combination of hydrothermal and electrostatic self-assembly methods. Benefiting from the synergistic effects of the multiple reflections in the Co₃O₄@C core-shell structure and the high conductivity coupled with the large surface area of Ti₃C₂T_x, the composite material, with a mass ratio of 1: 2, exhibits remarkable wave absorption capabilities, achieving a minimum reflection loss (RL) of −35.2 dB at a thickness of 4.5 mm and an effective absorption bandwidth (EAB) of 7.4 GHz within the 2–18 GHz frequency range. It is noteworthy that the smaller the RL value, the higher the material's absorption performance, and the wider the frequency range covered by the EAB, the better the overall absorption effect. Specifically, an RL value below −10 dB corresponds to an absorption rate of 90 %, which further enhances to 99 % for RL values below −20 dB. The outstanding electromagnetic wave absorption performance of the Co₃O₄@C/Ti₃C₂T_x composites can be primarily attributed to the synergy between the multiple reflective absorptions offered by the core-shell structure and the exceptional conductivity and high specific surface area inherent in the MXene material. These findings underscore the promising potential of Co₃O₄@C/Ti₃C₂T_x composites for electromagnetic absorption applications and offer a novel perspective for the design of MXene-based magnetic absorption materials.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111692"},"PeriodicalIF":4.3,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation and growth mechanism of high-quality multilayer graphene from simulated coal pyrolysis gas via chemical vapor deposition","authors":"Peng Chang ,&nbsp;Yuanliu Gao ,&nbsp;Yating Zhang ,&nbsp;Zhida Xie ,&nbsp;Haiquan Yu ,&nbsp;Youyu Zhu ,&nbsp;Guoyang Liu ,&nbsp;Keke Li ,&nbsp;Yihe Liu ,&nbsp;Weibin Deng","doi":"10.1016/j.diamond.2024.111690","DOIUrl":"10.1016/j.diamond.2024.111690","url":null,"abstract":"<div><div>Chemical vapor deposition (CVD) of graphene from coal pyrolysis gas provides new ways for both large-scale graphene preparation and high value-added utilization of coal. However, green, efficient and continuous preparation of high-quality multilayer graphene with both good uniformity and ideal structure characteristic remains a great challenge. Herein, we first investigated the influence of main carbonaceous species (CH₄, C₂H₆, C₃H₈, CO₂, and CO) in coal pyrolysis gas on the quality of CVD graphene products. The experimental results indicated that CO₂ and CO have little effect on the growth of graphene, while methane as carbon source is conducive to obtain ideal graphene materials, propane and ethane could also influence structural defects and layer number of graphene products remarkably. On this basis, we designed a mixed gas of methane, ethane, and propane with optimized ratio as simulated coal pyrolysis gas, and successfully prepared high-quality multilayer graphene products on nickel foam from the as-designed simulated coal pyrolysis gas by CVD method. Notably, with a CH₄:C₂H₆:C₃H₈ ratio of 2:1:1, the graphene products prepared from simulated coal pyrolysis gas outperformed that of raw coal pyrolysis gas in terms of physical structure, layer number, and quality uniformity. The corresponding I_2D/I_G value reached 0.97. The graphene growth process and mechanism were investigated and discussed macroscopically and microscopically. This work is of great significance for the intrinsic understanding of CVD growth of graphene from coal pyrolysis gas, and also inspires an efficient and environmentally friendly avenue for high-throughput, uniform production of high-quality graphene materials.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111690"},"PeriodicalIF":4.3,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142534861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Entrapping polyiodide by using highly N, P co-doping porous carbon framework towards high performance zinc‑iodine batteries","authors":"Yudan Wang ,&nbsp;Xin Zhang ,&nbsp;Xue Li ,&nbsp;Yaru Jiang ,&nbsp;Tianxin Shen ,&nbsp;Jinsong Peng ,&nbsp;Chunxia Chen ,&nbsp;Dengfeng Yu ,&nbsp;Gongyuan Zhao","doi":"10.1016/j.diamond.2024.111685","DOIUrl":"10.1016/j.diamond.2024.111685","url":null,"abstract":"<div><div>Rechargeable aqueous zinc‑iodine batteries (ZIBs) with low environmental impact and abundant natural reserves have become promising electrochemical energy storage devices. However, the shuttle effect and low conductivity lead to poor electrochemical performance, hindering their practical applications. Herein, a (NH₄)₃PO₄-activated ZIF-8-derived porous carbon (NPPC) is proposed for entrapping iodine species in ZIBs. Benefiting from its abundant porous structure and highly conductive framework, the iodine loading and electron transport of NPPC is greatly enhanced. In addition, the in-situ doping multiple heteroatoms (N, P and O) in the carbon framework can also establish chemical anchoring with iodine species and hence mitigate the shuttle effect. As a result, the ZIBs prepared by the NPPC-1.5/I₂ electrode achieves an ultra-high specific capacity of 175 mAhg⁻¹ at 0.1 A g⁻¹, and a specific capacity of 95 mAh g⁻¹ at a high current density of 10 A g⁻¹. An extremely stable cycle performance of 97 % capacity retaining after 6000 cycles at 10 A g⁻¹ is also obtained. This study provides a new strategy for realizing aqueous ZIBs with high capacity and long cycling life.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111685"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142534881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Finely tuned energy gaps in host-guest complexes: Insights from belt[14]pyridine and fullerene-based nano-Saturn systems","authors":"Maria Maqbool ,&nbsp;Annum Ahsan ,&nbsp;Faizan Ullah ,&nbsp;Ahmed Lakhani ,&nbsp;Nadeem S. Sheikh ,&nbsp;Tariq Mahmood ,&nbsp;Mazhar Amjad Gilani ,&nbsp;Khurshid Ayub","doi":"10.1016/j.diamond.2024.111686","DOIUrl":"10.1016/j.diamond.2024.111686","url":null,"abstract":"<div><div>Over the past few decades, doping, physisorption and chemisorption remained some of the commonly utilized methods to modify the energy gaps and electronic properties of materials. Yet, achieving precise control over tuning the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels within these systems persisted as a remarkable challenge. Therefore, there is a growing need for systems that facilitate exact adjustments of energy gaps and HOMO/LUMO levels. Here, in this research work, the nano-Saturn host-guest complex systems are designed based on belt[14]pyridine as a host and fullerene nanocages (C₂₀, C₃₂, C₃₄ and C₃₆) as guests. The greater thermodynamic stability of the complexes is revealed by the higher values of interaction energies (E_int) for these complexes, ranging from −45.50 to −56.81 kcal/mol. The frontier molecular orbital (FMO) analysis revealed the contribution of HOMO of fullerenes and LUMO of belt[14]pyridine towards the HOMO and LUMO of the designed complexes, respectively. The energy gaps of the complexes also decrease compared to the constituents, with the least E_gap of 0.52 eV observed for C₂₀@N-belt. Moreover, the charge transfer from the host towards the guests is predicted and confirmed <em>via</em> natural bond orbital (NBO) and electron density difference (EDD) analyses. The non-covalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses determine the nature and strength of interactions in the host-guest complexes. Moreover, it is noticed through the UV–vis analysis that the bare fullerenes show the maximum absorption in ultraviolet (UV) region, but after complexation, maximum absorption is observed in visible and near infrared (NIR) regions, with highest λ_max of 927 nm for C₃₆@N-belt. These findings highlight the successful development of nano-Saturn host-guest complexes with precise control over HOMO-LUMO levels and energy gaps. This work aims to address the challenges in fine-tuning the electronic properties and demonstrates potential applications in optoelectronics, photovoltaics, and NIR-based sensors. Moreover, the ability to tune the electronic properties can guide future material design strategies for advanced energy storage and photonic devices.</div></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":"150 ","pages":"Article 111686"},"PeriodicalIF":4.3,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142534880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}