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1.
Int J Numer Method Biomed Eng ; : e3847, 2024 Jul 09.
Artigo em Inglês | MEDLINE | ID: mdl-38982660

RESUMO

An epicardial approach is often used in radiofrequency (RF) catheter ablation to ablate ventricular tachycardia when an endocardial approach fails. Our objective was to analyze the effect of the position of the dispersive patch (DP) on lesion size using computer modeling during epicardial approach. We compared the posterior position (patient's back), commonly used in clinical practice, to the anterior position (patient's chest). The model considered ventricular wall thicknesses between 4 and 8 mm, and electrode insertion depths between .3 and .7 mm. RF pulses were simulated with 20 W of power for 30 s duration. Statistically significant differences (P < .001) were found between both DP positions in terms of baseline impedance, RF current (at 15 s) and thermal lesion size. The anterior position involved lower impedance (130.8 ± 4.7 vs. 146.2 ± 4.9 Ω) and a higher current (401.5 ± 5.6 vs. 377.5 ± 5.1 mA). The anterior position created lesion sizes larger than the posterior position: 8.9 ± 0.4 vs. 8.4 ± 0.4 mm in maximum width, 8.6 ± 0.4 vs. 8.1 ± 0.4 mm in surface width, and 4.5 ± 0.4 vs. 4.3 ± 0.4 mm in depth. Our results suggest that: (1) the redirection of the RF currents due to repositioning the PD has little impact on lesion size and only affects baseline impedance, and (2) the differences in lesion size are only 0.5 mm wider and 0.2 mm deeper for the anterior position, which does not seem to have a clinical impact in the context of VT ablation.

2.
Int J Hyperthermia ; 41(1): 2364721, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38880496

RESUMO

PURPOSE: To use computational modeling to provide a complete and logical description of the electrical and thermal behavior during stereoelectroencephalography-guided (SEEG) radiofrequency thermo-coagulation (RF-TC). METHODS: A coupled electrical-thermal model was used to obtain the temperature distributions in the tissue during RF-TC. The computer model was first validated by an ex vivo model based on liver fragments and later used to study the impact of three different factors on the coagulation zone size: 1) the difference in the tissue surrounding the electrode (gray/white matter), 2) the presence of a peri-electrode gap occupied by cerebrospinal fluid (CSF), and 3) the energy setting used (power-duration). RESULTS: The model built for the experimental validation was able to predict both the evolution of impedance and the short diameter of the coagulation zone (error < 0.01 mm) reasonably well but overestimated the long diameter by 2 - 3 mm. After adapting the model to clinical conditions, the simulation showed that: 1) Impedance roll-off limited the coagulation size but involved overheating (around 100 °C); 2) The type of tissue around the contacts (gray vs. white matter) had a moderate impact on the coagulation size (maximum difference 0.84 mm), and 3) the peri-electrode gap considerably altered the temperature distributions, avoided overheating, although the diameter of the coagulation zone was not very different from the no-gap case (<0.2 mm). CONCLUSIONS: This study showed that computer modeling, especially subject- and scenario-specific modeling, can be used to estimate in advance the electrical and thermal performance of the RF-TC in brain tissue.


Assuntos
Eletrocoagulação , Eletroencefalografia , Eletrocoagulação/métodos , Humanos , Eletroencefalografia/métodos , Eletrodos , Simulação por Computador
3.
Clin Ophthalmol ; 18: 459-472, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38375440

RESUMO

The advent of femtosecond lasers has resulted in a new standard in cataract surgery, intended to overmatch the paradigm of conventional phacoemulsification. Femtosecond laser-assisted cataract surgery (FLACS) enables a higher level of reproducibility, precision, accuracy, and customization when performing several steps of cataract (or lens) surgery. Capsulotomy, corneal incisions, lens fragmentation, and arcuate incisions are the main procedures performed using FLACS. As the demand for better refractive outcomes and spectacle independence increases, the features of FLACS are highly relevant, especially when considering the implantation of premium intraocular lenses, such as toric, enhanced depth-of-focus, or multifocal lenses. The present article reviews the state of the art of femtosecond laser-assisted cataract (lens) surgery, contemplating the advantages and limitations of the two types of femtosecond laser pulses available (high and low energy) by evaluating their reported outcomes and complications.

4.
Phys Chem Chem Phys ; 26(10): 8469-8487, 2024 Mar 06.
Artigo em Inglês | MEDLINE | ID: mdl-38410922

RESUMO

Efficient surface passivation and toxic lead (Pb) are known obstacles to the photovoltaic application of perovskite-based solar cells. A possible solution for these problems is to use thin-films of two-dimensional (2D) perovskite-based materials and the replacement of Pb with alternative divalent cations (B); however, our atomistic understanding of the differences between (3D) three-dimensional and 2D perovskite-based materials is far from satisfactory. Herein, we report a systematic theoretical investigation based on ab initio density functional theory (DFT) calculations for both 3D MABX3 and the Ruddlesden-Popper 2D (BA)2(MA)B2X7 (B = Ge, Sn, Pb, and X = Cl, Br, I) compounds to investigate the differences (contrasts) in selected physical-chemical properties, i.e., structural parameters, energetic stability, electronic, and optical properties. We found an increased cation/anion charge separation because of the presence of organic spacers, which results in stronger Coulomb interactions in the inorganic framework, and hence, it enhances the cohesive energy (stability) within the inorganic layer. The inorganic layer constitutes the optically active region that contributes to the superior performance of perovskite-based solar cells. We quantified this effect by comparing the average electronic charges at the X sites in both 2D and 3D perovskites. This comparison is then correlated with variations in BX6-octahedron volumes, resulting in a monotonic relation. Moreover, the electronic structure characterization demonstrates that Ge-based systems present weakly sensitive band gaps to dimensionality due to a compensatory effect between Jahn-Teller distortions and quantum confinement. Lead-free GeI-, SnBr-, and SnI-based perovskites have DFT band gaps closer to the optimal value used in photovoltaic applications. Finally, as expected, the 2D systems absorption coefficients show pronounced anisotropy.

5.
J Biophotonics ; 17(5): e202300446, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38414335

RESUMO

PURPOSE: To assess the role of femtosecond laser-assisted capsulotomy centration in the long-term intraocular positioning of a multifocal intraocular lens. DESIGN: Prospective comparative study. METHODS: A total of 60 eyes of 30 patients underwent femtosecond laser-assisted Refractive Lens Exchange (RLE). For every patient, capsulotomy centration was randomly performed according to pupil centre (PC) in one eye and first Purkinje reflex (FPR) in the other. The intraocular lens (IOL) positioning, visual acuities, spherical equivalent, internal aberrometry and quality of vision were assessed and compared at 3 years' follow-up between groups (PC and FPR). RESULTS: Intraocular lens positioning showed a statistically significant difference between groups, with a closer centration to the visual axis in the FPR patients (p < 0.001). Internal aberrometry showed higher values in the PC capsulotomy centration group (p < 0.01). CONCLUSIONS: FPR centered capsulotomy is associated to a closer centration of the IOL to the visual axis.


Assuntos
Terapia a Laser , Humanos , Masculino , Feminino , Pessoa de Meia-Idade , Fatores de Tempo , Pupila/fisiologia , Cápsula do Cristalino/cirurgia , Estudos Prospectivos , Acuidade Visual , Resultado do Tratamento , Adulto , Idoso , Lentes Intraoculares Multifocais
6.
Glycobiology ; 33(11): 855-860, 2023 Dec 25.
Artigo em Inglês | MEDLINE | ID: mdl-37584473

RESUMO

Cell surface glycans play essential roles in diverse physiological and pathological processes and their assessment has important implications in biomedicine and biotechnology. Here we present a rapid, versatile, and single-step multicolor flow cytometry method for evaluation of cell surface glycan signatures using a panel of selected fluorochrome-conjugated lectins. This procedure allows simultaneous detection of cell surface glycans with a 10-fold reduction in the number of cells required compared with traditional multistep lectin staining methods. Interestingly, we used this one-step lectin array coupled with dimension reduction algorithms in a proof-of-concept application for discrimination among different tumor and immune cell populations. Moreover, this procedure was also able to unveil T-, B-, and myeloid cell subclusters exhibiting differential glycophenotypes. Thus, we report a rapid and versatile lectin cytometry method to simultaneously detect a particular repertoire of surface glycans on living cells that can be easily implemented in different laboratories and core facilities.


Assuntos
Corantes Fluorescentes , Lectinas , Lectinas/metabolismo , Polissacarídeos/metabolismo , Membrana Celular/metabolismo
7.
Opt Express ; 31(15): 23990-24004, 2023 Jul 17.
Artigo em Inglês | MEDLINE | ID: mdl-37475238

RESUMO

Ways of improving the optical efficiency of luminescent solar concentrators based on multiple poly(methyl methacrylate) plastic optical fibers peripherally doped with two promising types of dyes are analyzed by means of a Monte-Carlo computational model developed by us. By comparing the performance of optical fibers doped with lumogen red and lumogen yellow, or combinations of them at several concentrations, this work clarifies how to achieve a better compromise between the trapping efficiency of the sunlight and the reabsorption of the light emitted by the mixture in stacked optical fibers connected to a photovoltaic solar cell.

8.
Europace ; 25(3): 1135-1143, 2023 03 30.
Artigo em Inglês | MEDLINE | ID: mdl-36635956

RESUMO

AIMS: To test the hypothesis that the dispersive patch (DP) location does not significantly affect the current distribution around the catheter tip during radiofrequency catheter ablation (RFCA) but may affect lesions size through differences in impedance due to factors far from the catheter tip. METHODS: An in silico model of RFCA in the posterior left atrium and anterior right ventricle was created using anatomic measurements from patient thoracic computed tomography scans and tested the effect of anterior vs. posterior DP locations on baseline impedance, myocardial power delivery, radiofrequency current path, and predicted lesion size. RESULTS: For posterior left atrium ablation, the baseline impedance, total current delivered, current distribution, and proportion of power delivered to the myocardium were all similar with both anterior and posterior DP locations, resulting in similar RFCA lesion sizes (< 0.2 mm difference). For anterior right ventricular (RV) ablation, an anterior DP location resulted in slightly higher proportion of power delivered to the myocardium and lower baseline impedance leading to slightly larger RFCA lesions (0.6 mm deeper and 0.8 mm wider). CONCLUSIONS: An anterior vs. posterior DP location will not meaningfully affect RFCA for posterior left atrial ablation, and the slightly larger lesions predicted with anterior DP location for anterior RV ablation are of unclear clinical significance.


Assuntos
Ablação por Cateter , Átrios do Coração , Humanos , Átrios do Coração/diagnóstico por imagem , Átrios do Coração/cirurgia , Miocárdio/patologia , Tomografia Computadorizada por Raios X , Ablação por Cateter/efeitos adversos , Ablação por Cateter/métodos , Simulação por Computador
9.
Int J Hyperthermia ; 39(1): 1397-1407, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-36351216

RESUMO

PURPOSE: To characterize the coagulation zones created by two radiofrequency (RF)-based hemostatic devices: one comprised an internally cooled monopolar electrode and the other comprised externally irrigated bipolar electrodes (saline-linked). MATERIALS AND METHODS: RF-induced coagulation zones were created on ex vivo and in vivo porcine models. Computer modeling was used to determine the RF power distribution in the saline-linked device. RESULTS: Both external (irrigation) and internal cooling effectively prevented tissue sticking. Under ex vivo conditions in 'painting' application mode, coagulation depth increased with the applied power: 2.8 - 5.6 mm with the 3-mm monopolar electrode, 1.6 - 6.0 mm with the 5-mm monopolar electrode and 0.6 - 3.2 mm with the saline-linked bipolar electrodes. Under in vivo conditions and using spot applications, the 3-mm monopolar electrode created coagulation zones of similar depth to the saline-linked bipolar electrodes (around 3 mm), while the 5-mm monopolar electrode created deeper coagulations (4.5 - 6 mm) with less incidence of popping. The presence of saline around the saline-linked bipolar electrodes meant that a significant percentage of RF power (50 - 80%) was dissipated by heating in the saline layer. Coagulation zones were histologically similar for all the tested devices. CONCLUSIONS: Both external (irrigation) and internal cooling in hemostatic RF devices effectively prevent tissue sticking and create similar coagulation zones from a histological point of view. Overall, saline-linked bipolar electrodes tend to create shallower coagulations than those created with an internally cooled monopolar electrode.


Assuntos
Ablação por Cateter , Hemostáticos , Suínos , Animais , Fígado/cirurgia , Eletrodos , Ondas de Rádio , Solução Salina/uso terapêutico , Desenho de Equipamento
11.
J Cardiovasc Dev Dis ; 9(10)2022 Oct 03.
Artigo em Inglês | MEDLINE | ID: mdl-36286288

RESUMO

Background: Baseline impedance, radiofrequency current, and impedance drop during radiofrequency catheter ablation are thought to predict effective lesion formation. However, quantifying the contributions of local versus remote impedances provides insights into the limitations of indices using those parameters. Methods: An in silico model of left atrial radiofrequency catheter ablation was used based on human thoracic measurements and solved for (1) initial impedance (Z), (2) percentage of radiofrequency power delivered to the myocardium and blood (3) total radiofrequency current, (4) impedance drop during heating, and (5) lesion size after a 25 W−30 s ablation. Remote impedance was modeled by varying the mixing ratio between skeletal muscle and fat. Local impedance was modeled by varying insertion depth of the electrode (ID). Results: Increasing the remote impedance led to increased baseline impedance, lower system current delivery, and reduced lesion size. For ID = 0.5 mm, Z ranged from 115 to 132 Ω when fat percentage varied from 20 to 80%, resulting in a decrease in the RF current from 472 to 347 mA and a slight decrease in lesion size from 5.6 to 5.1 mm in depth, and from 9.2 to 8.0 mm in maximum width. In contrast, increasing the local impedance led to lower system current but larger lesions. For a 50% fat−muscle mixture, Z ranged from 118 to 138 Ω when ID varied from 0.3 to 1.9 mm, resulting in a decrease in the RF current from 463 to 443 mA and an increase in lesion size, from 5.2 up to 7.5 mm in depth, and from 8.4 up to 11.6 mm in maximum width. In cases of nearly identical Z but different contributions of local and remote impedance, markedly different lesions sizes were observed despite only small differences in RF current. Impedance drop better predicted lesion size (R2 > 0.93) than RF current (R2 < 0.1). Conclusions: Identical baseline impedances and observed RF currents can lead to markedly different lesion sizes with different relative contributions of local and remote impedances to the electrical circuit. These results provide mechanistic insights into the advantage of measuring local impedance and identifies potential limitations of indices incorporating baseline impedance or current to predict lesion quality.

14.
Front Vet Sci ; 9: 846994, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-35601400

RESUMO

Post-exposure prophylaxis (PEP) is necessary to prevent the fatal onset of rabies but requires optimization to avoid overuse in populations at risk of rabies. In Brazil, the incidence of dog bites remains high, with almost half of dog-bite patients not receiving the PEP recommended by the Ministry of Health guidelines between 2008 and 2017. In this study, we aimed to identify the factors that limit the appropriate prescribing of PEP by interviewing health professionals responsible for PEP administration and completion of the 'Information System on Diseases of Compulsory Declaration' (SINAN) form reporting human anti-rabies care for patients seeking health care after a dog bite. We conducted 147 questionnaires (45 questions each) in three Brazilian states (i.e., Rio Grande do Sul, Santa Catarina, Rio Grande do Norte) including questions related to the criteria used by professionals to classify a dog as "suspect" or "rabid", knowledge on PEP prescription guidelines, SINAN and communication with veterinarians. Our analyses showed that most health professionals delivering PEP in these three states struggle to identify a rabies "suspect" dog according to the Ministry of Health guidelines, and to indicate the adequate PEP regimen, with only 11% of professionals prescribing the appropriate PEP under various dog-bite patient scenarios. PEP knowledge score was higher among professionals trained on PEP guidelines and working in facilities with the highest incidence of dog bites. In contrast, PEP knowledge scores did not vary significantly between states, and were not correlated to the professional's level of experience, the number of colleagues available at the health unit or the professional's confidence on prescribing appropriate PEP. Our results suggest that knowledge gaps in PEP administration among health professionals of Brazil can be reduced by implementing training programs to differentiate among rabies risk scenarios, prescribe the corresponding appropriate PEP and improve communication between health and veterinary authorities.

15.
Comput Methods Programs Biomed ; 221: 106886, 2022 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-35597202

RESUMO

BACKGROUND AND OBJECTIVES: Pulsed Electric Field (PEF) ablation has been proposed as a non-thermal energy to treat atrial fibrillation (AF) by ablation of ganglionated plexi using the epicardial approach. The electric field distribution at the target site (heart) and its surroundings has not yet been assessed previously, using epicardial ablation technique. Our objective was to develop computational models, incorporating the real anatomy of the heart and the patient's torso, to assess the electric field distribution when applying epicardial monopolar PEF. METHODS: A novel 3D realistic full torso model was built with the multi-electrode ablation device placed on the epicardium and a dispersive pad on the patient's back to evaluate the electric field distribution. The 400 V/cm isoline was used to estimate the 'PEF-zone'. A 3D limited-domain model was also built including only the region of interest around the ablation device to assess its validity in comparison with the full torso model. RESULTS: The electrical field is mainly limited to the target site (PEF-zone with lengths of 25.79 to 29.00 mm, depths of 5.98-7.02 mm and maximum widths of 8.75-10.57 mm) and is practically negligible in adjacent organs (<30 V/cm and <36 V/cm in oesophagus and lungs, respectively). The electrical currents ranged from 3.67 A to 7.44 A. The 3D limited-domain model provided a similar electric field distribution to those obtained from the 3D full torso models (differences < 0.5 mm in PEF-zone depth). CONCLUSIONS: Computational results suggest that PEF-zone is very focused around the ablation catheter. Limited-domain models offer similar results in terms of PEF-zone size, reducing the complexity of the modelling.


Assuntos
Fibrilação Atrial , Ablação por Cateter , Fibrilação Atrial/cirurgia , Ablação por Cateter/métodos , Simulação por Computador , Humanos , Pericárdio/cirurgia , Tronco/cirurgia
16.
J Cardiovasc Electrophysiol ; 33(6): 1146-1156, 2022 06.
Artigo em Inglês | MEDLINE | ID: mdl-35322477

RESUMO

INTRODUCTION: During radiofrequency ablation (RFA) using conventional RFA catheters (RFC), ~90% of the energy dissipates into the bloodstream/surrounding tissue. We hypothesized that a novel insulated-tip ablation catheter (SMT) capable of blocking the radiofrequency path may focus most of the energy into the targeted tissue while utilizing reduced power and irrigation. METHODS: This study evaluated the outcomes of RFA using SMT versus an RFC in silico, ex vivo, and in vivo. Radiofrequency applications were delivered over porcine myocardium (ex vivo) and porcine thigh muscle preparations superfused with heparinized blood (in vivo). Altogether, 274 radiofrequency applications were delivered using SMT (4-15 W, 2 or 20 ml/min) and 74 applications using RFC (30 W, 30 ml/min). RESULTS: RFA using SMT proved capable of directing 66.8% of the radiofrequency energy into the targeted tissue. Accordingly, low power-low irrigation RFA using SMT (8-12 W, 2 ml/min) yielded lesion sizes comparable with RFC, whereas high power-high irrigation (15 W, 20 ml/min) RFA with SMT yielded lesions larger than RFC (p < .05). Although SMT was associated with greater impedance drops ex vivo and in vivo, ablation using RFC was associated with increased charring/steam pop/tissue cavitation (p < .05). Lastly, lesions created with SMT were more homogeneous than RFC (p < .001). CONCLUSION: Low power-low irrigation (8-12 W, 2 ml/min) RFA using the novel SMT ablation catheter can create more uniform, but comparable-sized lesions as RFC with reduced charring/steam pop/tissue cavitation. High power-high irrigation (15 W, 20 ml/min) RFA with SMT yields lesions larger than RFC.


Assuntos
Ablação por Cateter , Ablação por Radiofrequência , Animais , Ablação por Cateter/efeitos adversos , Catéteres , Desenho de Equipamento , Humanos , Vapor , Suínos , Irrigação Terapêutica/efeitos adversos
17.
Comput Methods Programs Biomed ; 214: 106546, 2022 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-34844766

RESUMO

This review begins with a rationale of the importance of theoretical, mathematical and computational models for radiofrequency (RF) catheter ablation (RFCA). We then describe the historical context in which each model was developed, its contribution to the knowledge of the physics of RFCA and its implications for clinical practice. Next, we review the computer modeling studies intended to improve our knowledge of the biophysics of RFCA and those intended to explore new technologies. We describe the most important technical details of the implementation of mathematical models, including governing equations, tissue properties, boundary conditions, etc. We discuss the utility of lumped element models, which despite their simplicity are widely used by clinical researchers to provide a physical explanation of how RF power is absorbed in different tissues. Computer model verification and validation are also discussed in the context of RFCA. The article ends with a section on the current limitations, i.e. aspects not yet included in state-of-the-art RFCA computer modeling and on future work aimed at covering the current gaps.


Assuntos
Ablação por Cateter , Bioengenharia , Engenharia Biomédica , Simulação por Computador , Computadores , Resultado do Tratamento
18.
Nutrients ; 13(12)2021 Nov 26.
Artigo em Inglês | MEDLINE | ID: mdl-34959802

RESUMO

Dietary fiber supplementation has been studied as a promising strategy in the treatment of obesity and its comorbidities. A systematic review and meta-analysis were performed to verify whether the consumption of yeast beta-glucan (BG) favors weight loss in obese and non-obese rodents. The PICO strategy was employed, investigating rodents (Population), subjected to the oral administration of yeast BG (Intervention) compared to animals receiving placebo (Comparison), evaluating body weight changes (Outcome), and based on preclinical studies (Study design). Two reviewers searched six databases and the grey literature. We followed the PRISMA 2020 guidelines, and the protocol was registered on PROSPERO (CRD42021267788). The search returned 2467 articles. Thirty articles were selected for full-text evaluation, and seven studies remained based on the eligibility criteria. The effects of BG intake on body weight were analyzed based on obese (n = 4 studies) and non-obese animals (n = 4 studies). Even though most studies on obese rodents (75%) indicated a reduction in body weight (qualitative analysis), the meta-analysis showed this was not significant (mean difference -1.35 g-95% CI -5.14:2.45). No effects were also observed for non-obese animals. We concluded that the ingestion of yeast BG barely affects the body weight of obese and non-obese animals.


Assuntos
Peso Corporal/efeitos dos fármacos , Ingestão de Alimentos/fisiologia , Obesidade/metabolismo , Saccharomyces cerevisiae , beta-Glucanas/farmacologia , Animais , Camundongos , Ratos , Redução de Peso/efeitos dos fármacos
19.
Int J Hyperthermia ; 38(1): 1502-1511, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-34674597

RESUMO

PURPOSE: Stellate ganglion (SG) block by thermal radiofrequency ablation (RFA) is frequently conducted as a therapeutic intervention for sympathetic-maintained and neuropathic pain syndromes. RFA's partial lack of effectiveness could be partly due to the ablation zone (AZ) not completely covering the SG section and therefore preventing the 'cutting' of the afferent pathways. Our objective was to build a theoretical model to conduct computer simulations to assess the effect of the electrode position relative to the SG. METHODS: A three-dimensional model was built including the SG and adjacent tissues (vertebrae C7-T1-T2, trachea, carotid artery and vertebral artery). RFA (90-s, 80 °C) was simulated considering a 22 G-5 mm electrode. The AZ was computed using the 50 °C isotherm. RESULTS: An electrode displacement of 2 mm in any direction from the optimal position (centered on the SG) meant that the AZ did not fully cover the SG section. Likewise, SG size considerably affected the RFA effectiveness since the AZ fully covered the section of small but not large SGs. CONCLUSIONS: The findings suggest that the currently used SG RFA settings (i.e., 22 G-5 mm electrode, 90-s, 80 °C) may not be appropriate due to their inability to achieve an AZ that fully covers the SG cross section under certain circumstances, such as a large SG and non-optimal positioning of the RF electrode with respect to the SG center.


Assuntos
Ablação por Cateter , Ablação por Radiofrequência , Simulação por Computador , Eletrodos , Gânglio Estrelado
20.
Phys Chem Chem Phys ; 23(18): 10807-10813, 2021 May 14.
Artigo em Inglês | MEDLINE | ID: mdl-33978644

RESUMO

Recently, it was experimentally shown that the performance and thermal stability of the perovskite MAPbI3 were improved upon the adsorption of a molecular layer of caffeine. In this work, we used a hybrid methodology that combines uncoupled monte carlo (UMC) and density functional theory (DFT) simulations to carry out a detailed and comprehensive study of the adsorption mechanism of a caffeine molecule on the surface of MAPbI3. Our results showed that the adsorption distance and energy of a caffeine molecule on the MAPbI3 surface are 2.0 Å and -0.3 eV, respectively. The caffeine/MAPbI3 complex presents a direct bandgap of 2.38 eV with two flat intragap bands distanced 1.15 and 2.18 eV from the top of valence bands. Although the energy band levels are not significantly shifted by the presence of caffeine, the interaction MAPbI3/perovskite is enough to affect the bands' dispersion, particularly the conduction bands.

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