Computational and Theoretical Chemistry最新文献

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Influence of π-linkers and electron accepting substitutions on phenothiazine-based D-A-π-A dyes for DSSC applications: A DFT and TDDFT study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-14 DOI: 10.1016/j.comptc.2025.115097

Brahim Hachlaf , Omar Britel , Nuha Wazzan , Adil Touimi Benjelloun , Taoufiq Saffaj

This research introduces the design of a novel series of D-A-π-A organic dyes, achieved by modifying the external acceptor and various π_i-spacers based on the synthesized dye PTZ15R, aiming to improve the photovoltaic performance of dye-sensitized solar cells (DSSCs). The influence of changing the external acceptor and various π-spacers on the properties of these sensitizers was theoretically investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods to reveal structure-property relationships. Calculations show that replacing the carboxylic group with cyanoacrylic acid and benzene (π_original) with electron-deficient groups (PTZ15AD1 to PTZ15AD9) significantly reduces the energy gap and broadens the absorption spectrum for all investigated dyes, which will result in higher V_OC and J_SC than the reference PTZ15R. These findings suggest that the newly designed dyes are promising sensitizers for DSSCs, with dye PTZ15AD6 being particularly noteworthy due to its planar structure, small energy gap, longer absorption wavelength, excellent chemical reactivity parameters, higher NLO properties, and more significant dipole moment both in isolated and adsorbed states. This theoretical investigation aims to provide new strategies for synthesizing and predicting efficient sensitizers for DSSCs.

{"title":"Influence of π-linkers and electron accepting substitutions on phenothiazine-based D-A-π-A dyes for DSSC applications: A DFT and TDDFT study","authors":"Brahim Hachlaf , Omar Britel , Nuha Wazzan , Adil Touimi Benjelloun , Taoufiq Saffaj","doi":"10.1016/j.comptc.2025.115097","DOIUrl":"10.1016/j.comptc.2025.115097","url":null,"abstract":"<div><div>This research introduces the design of a novel series of D-A-π-A organic dyes, achieved by modifying the external acceptor and various π<sub>i</sub>-spacers based on the synthesized dye PTZ15R, aiming to improve the photovoltaic performance of dye-sensitized solar cells (DSSCs). The influence of changing the external acceptor and various π-spacers on the properties of these sensitizers was theoretically investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods to reveal structure-property relationships. Calculations show that replacing the carboxylic group with cyanoacrylic acid and benzene (π<sub>original</sub>) with electron-deficient groups (PTZ15AD1 to PTZ15AD9) significantly reduces the energy gap and broadens the absorption spectrum for all investigated dyes, which will result in higher V<sub>OC</sub> and J<sub>SC</sub> than the reference PTZ15R. These findings suggest that the newly designed dyes are promising sensitizers for DSSCs, with dye PTZ15AD6 being particularly noteworthy due to its planar structure, small energy gap, longer absorption wavelength, excellent chemical reactivity parameters, higher NLO properties, and more significant dipole moment both in isolated and adsorbed states. This theoretical investigation aims to provide new strategies for synthesizing and predicting efficient sensitizers for DSSCs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115097"},"PeriodicalIF":3.0,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hafnium based ferromagnetic half metals for spintronic and thermoelectric applications — Materials Computation

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-13 DOI: 10.1016/j.comptc.2025.115124

Klinton Brito K. , Sudharsan J.B. , Srinivasan M. , Prammitha Rajaram , Prasath M. , Nivetha G.F.

<div><div>In this study, we investigate the spintronic and thermoelectric properties of half-Heusler alloys <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>Z</mi></mrow></math></span> (<span><math><mrow><mi>Z</mi><mo>=</mo><mi>S</mi><mi>n</mi><mo>,</mo><mi>S</mi><mi>b</mi><mo>,</mo><mi>B</mi><mi>i</mi></mrow></math></span>) using density functional theory. Initially, we have optimized the cubic structure of the considered crystal alloys for various magnetic phases. Through calculations, we obtained that minimum ground state energy in ferro-magnetic phase. Following we have confirmed both the structural and mechanical stability of the alloys. Using generalized gradient approximation, we studied the electronic properties of the alloys <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>Z</mi></mrow></math></span> (<span><math><mrow><mi>Z</mi><mo>=</mo><mi>S</mi><mi>n</mi><mo>,</mo><mi>S</mi><mi>b</mi><mo>,</mo><mi>B</mi><mi>i</mi></mrow></math></span>) and we obtained the band gap in spin up channel. For <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>S</mi><mi>n</mi></mrow></math></span>, the calculated band gap value is 0.77 eV, 1.09 eV for <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>S</mi><mi>b</mi></mrow></math></span> and the band gap value of <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>B</mi><mi>i</mi></mrow></math></span> is 0.29 eV in spin up channel. The presence of band gap only in the spin up channel confirms the half-metallic nature of the considered alloys. Also, the band gap are indirect in nature for <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>S</mi><mi>n</mi></mrow></math></span> and <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>S</mi><mi>b</mi></mrow></math></span> alloys whereas for <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>B</mi><mi>i</mi></mrow></math></span> the direct band gap is observed. The positive integer total magnetic moment values of <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>Z</mi></mrow></math></span> (<span><math><mrow><mi>Z</mi><mo>=</mo><mi>S</mi><mi>n</mi><mo>,</mo><mi>S</mi><mi>b</mi><mo>,</mo><mi>B</mi><mi>i</mi></mrow></math></span>) confirms the ferro magnetic nature of the materials. We have also studied the transport properties of the alloys <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>Z</mi></mrow></math></span> (<span><math><mrow><mi>Z</mi><mo>=</mo><mi>S</mi><mi>n</mi><mo>,</mo><mi>S</mi><mi>b</mi><mo>,</mo><mi>B</mi><mi>i</mi></mrow></math></span>) with the <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span> values 0.52, 0.6 and 0.29 respectively. Our results shows that the half-Heusler alloys <span><math><mrow><mi>H</mi><mi>f</mi><mi>M</mi><mi>n</mi><mi>Z</mi></mrow></math></span> (<span><math><mrow><mi>Z</mi><mo>=</mo><mi>S</mi><mi>n</mi><mo>,</mo><mi>S</mi><mi>b</mi><mo>,</mo><mi>B</mi><mi>i</mi></mrow></math></span>) are suitable

引用次数: 0

Liquid-liquid equilibrium at high pressures of water/n-Decane system using Monte Carlo simulation

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-13 DOI: 10.1016/j.comptc.2025.115140

Arturo Elías-Domínguez, Dulce Y. Medina-Velázquez, Friné López-Medina, Fernando Pérez-Villaseñor, Ángel Castro-Agüero, Arturo Ortíz-Arroyo, Maria V. Hernandez-Ruiz

Liquid-liquid equilibrium (LLE) of two- and three-component systems containing short molecules has been previously studied by Monte Carlo simulations in the NPT ensemble with two simulation boxes; for systems with long-chain molecules have also been studied, but at low pressures and considering three simulation boxes, the third is a vapor phase that contains ghost molecules and acts only as a transfer medium between the two liquid phases. In this paper, the LLE at high pressures of the water/n-decane binary system is calculated using only two simulation boxes by the NPT-Gibbs ensemble combined with the Configurational Bias Monte Carlo method (CBMC). Besides, the molecular potential models used, and the simulation details allowed us to calculate the LLE properties of the system studied: the densities of the two phases in equilibrium, their compositions, and potential energies. The water/n-decane mixture is characterized by differences in molecular size and polarity, forming a highly non-ideal system. This is probably the reason for the difficulty of studying the LLE of water/n-alkane binary systems by Monte Carlo simulation, so to the best of our knowledge, this is the first study of the LLE of a binary water/n-alkane system using Monte Carlo simulation. Simulations were done at 573.2 K (from 121 to 303 bar) and 593.2 K (from 154 to 300 bar), and under these conditions, experimental data from the LLE is available, obtaining good predictions from simulations.

{"title":"Liquid-liquid equilibrium at high pressures of water/n-Decane system using Monte Carlo simulation","authors":"Arturo Elías-Domínguez, Dulce Y. Medina-Velázquez, Friné López-Medina, Fernando Pérez-Villaseñor, Ángel Castro-Agüero, Arturo Ortíz-Arroyo, Maria V. Hernandez-Ruiz","doi":"10.1016/j.comptc.2025.115140","DOIUrl":"10.1016/j.comptc.2025.115140","url":null,"abstract":"<div><div>Liquid-liquid equilibrium (LLE) of two- and three-component systems containing short molecules has been previously studied by Monte Carlo simulations in the NPT ensemble with two simulation boxes; for systems with long-chain molecules have also been studied, but at low pressures and considering three simulation boxes, the third is a vapor phase that contains ghost molecules and acts only as a transfer medium between the two liquid phases. In this paper, the LLE at high pressures of the water/n-decane binary system is calculated using only two simulation boxes by the NPT-Gibbs ensemble combined with the Configurational Bias Monte Carlo method (CBMC). Besides, the molecular potential models used, and the simulation details allowed us to calculate the LLE properties of the system studied: the densities of the two phases in equilibrium, their compositions, and potential energies. The water/n-decane mixture is characterized by differences in molecular size and polarity, forming a highly non-ideal system. This is probably the reason for the difficulty of studying the LLE of water/n-alkane binary systems by Monte Carlo simulation, so to the best of our knowledge, this is the first study of the LLE of a binary water/n-alkane system using Monte Carlo simulation. Simulations were done at 573.2 K (from 121 to 303 <em>bar</em>) and 593.2 <em>K</em> (from 154 to 300 <em>bar),</em> and under these conditions, experimental data from the LLE is available, obtaining good predictions from simulations.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115140"},"PeriodicalIF":3.0,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring thermoelectric conduction in new graphene-based molecular junctions dispositive: A computational perspective

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-13 DOI: 10.1016/j.comptc.2025.115141

Jonathan A. Da Silva , Gabriela Monteiro B. Da Silva , Roberta P. Dias , Augusto Cesar L. Moreira , Julio C.S. Da Silva

This study investigates graphene-based materials as potential candidates for molecular junction devices in thermoelectric applications. Using Density Functional Theory, Landauer-Büttiker scattering theory, and the complex absorbing potential technique, we examined molecular systems with pyrene as the conductive wire and graphene or aza-graphene as electrodes. The calculated conductance values (6.20 × 10⁻⁴ G₀ and 1.80 × 10⁻⁵ G₀ for graphene and aza-graphene systems, respectively) reveal a tenfold increase in the graphene system due to transport through the LUMO orbital. The thermoelectric power values (0.5–2.5 μV·K⁻¹) were comparable to those of gold-based systems. Chemical modifications, such as the insertion of NO₂ into pyrene, further enhanced conductance. These findings underline the molecular structure's critical role in determining transport properties and place graphene-based systems as viable thermoelectric materials.

{"title":"Exploring thermoelectric conduction in new graphene-based molecular junctions dispositive: A computational perspective","authors":"Jonathan A. Da Silva , Gabriela Monteiro B. Da Silva , Roberta P. Dias , Augusto Cesar L. Moreira , Julio C.S. Da Silva","doi":"10.1016/j.comptc.2025.115141","DOIUrl":"10.1016/j.comptc.2025.115141","url":null,"abstract":"<div><div>This study investigates graphene-based materials as potential candidates for molecular junction devices in thermoelectric applications. Using Density Functional Theory, Landauer-Büttiker scattering theory, and the complex absorbing potential technique, we examined molecular systems with pyrene as the conductive wire and graphene or aza-graphene as electrodes. The calculated conductance values (6.20 × 10<sup>−4</sup> G₀ and 1.80 × 10<sup>−5</sup> G₀ for graphene and aza-graphene systems, respectively) reveal a tenfold increase in the graphene system due to transport through the LUMO orbital. The thermoelectric power values (0.5–2.5 μV·K<sup>−1</sup>) were comparable to those of gold-based systems. Chemical modifications, such as the insertion of NO₂ into pyrene, further enhanced conductance. These findings underline the molecular structure's critical role in determining transport properties and place graphene-based systems as viable thermoelectric materials.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115141"},"PeriodicalIF":3.0,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427688","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A theoretical investigation of the competition between σ- and π-holes on the stability of cyclic complexes resulting from the interaction between PO₂Cl and HSX molecules (X = F, Cl, Br, and I)

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-12 DOI: 10.1016/j.comptc.2025.115142

Mohammadmehdi Moradkhani , Ali Naghipour , Yunes Abbasi Tyula , Yosra Moradkhani , Saeid Taghavi Fardood

This research theoretically examined the interactions between PO₂Cl and HSX molecules (X = F, Cl, Br, I) at the MP2/aug-cc-pVTZ(PP) computational level. The MEP analysis showed that the PO₂Cl-C₂v symmetry had two π- and σ-hole regions contributing to the PnB and XB interactions, while the HSX molecules, with maximum potential regions on the H and S atoms participated in the HB-ChB interactions. Geometry optimization revealed three types of cyclic complexes: PnB -HB (Structure-I), ChB-ChB (Structure-II), and XB-XB (Structure-III). The interaction energy results demonstrated that structure-I complexes were the most stable, whereas structure-III complexes were the least stable. This stability could be attributed to the ability of π- and σ-holes to pull the electron cloud of electron-donating species toward themselves. The EDA analyses confirmed the key role of electrostatic and orbital interactions in the stability of the complexes. Various methods were used to thoroughly examine the properties of the complexes.

{"title":"A theoretical investigation of the competition between σ- and π-holes on the stability of cyclic complexes resulting from the interaction between PO₂Cl and HSX molecules (X = F, Cl, Br, and I)","authors":"Mohammadmehdi Moradkhani , Ali Naghipour , Yunes Abbasi Tyula , Yosra Moradkhani , Saeid Taghavi Fardood","doi":"10.1016/j.comptc.2025.115142","DOIUrl":"10.1016/j.comptc.2025.115142","url":null,"abstract":"<div><div>This research theoretically examined the interactions between PO₂Cl and HSX molecules (X = F, Cl, Br, I) at the MP2/aug-cc-pVTZ(PP) computational level. The MEP analysis showed that the PO₂Cl-C₂v symmetry had two π- and σ-hole regions contributing to the PnB and XB interactions, while the HSX molecules, with maximum potential regions on the H and S atoms participated in the HB-ChB interactions. Geometry optimization revealed three types of cyclic complexes: PnB -HB (Structure-I), ChB-ChB (Structure-II), and XB-XB (Structure-III). The interaction energy results demonstrated that structure-I complexes were the most stable, whereas structure-III complexes were the least stable. This stability could be attributed to the ability of π- and σ-holes to pull the electron cloud of electron-donating species toward themselves. The EDA analyses confirmed the key role of electrostatic and orbital interactions in the stability of the complexes. Various methods were used to thoroughly examine the properties of the complexes.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115142"},"PeriodicalIF":3.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143438064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhanced gas sensing in transition metal-doped Ga2O3 monolayer

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-12 DOI: 10.1016/j.comptc.2025.115145

Zihan Chen , Hui Feng , Huahan Zhan , Junyong Kang , Yongliang Zhou

We employed first-principles calculations to analyze the adsorption behaviors of four gases on pristine and transition metal (TM)-doped two-dimensional Ga₂O₃ (2DGO). The adsorption configurations, energies, electron transfer mechanisms, band structures, density of states, and desorption characteristics of 2DGO were examined to assess its potential as an adsorbent and gas sensor. The results revealed that pristine 2DGO exhibited the highest adsorption energy for ammonia (NH₃) among the studied gases. Furthermore, TM-doped 2DGO significantly enhanced its chemical interactions with carbon monoxide (CO), oxygen (O₂), and nitrogen dioxide (NO₂) gas molecules. Specifically, V-, Cr-, and Ni-doped 2DGO emerged as promising candidates for gas sensing applications involving O₂, NO₂, and CO/NH₃ detection, respectively, at specific temperatures.

引用次数: 0

The first principles investigation of free‑lead perovskite-type hydrides CsXH3 (X = Sc, Y) for hydrogen storage application

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-12 DOI: 10.1016/j.comptc.2025.115144

M. Kashif Masood , Wahidullah Khan , Shumaila Bibi , Omer Munir , Shishir Timilsena , Javaria Kanwal , Javed Rehman , Razan A. Alshgari

Utilizing density functional theory (DFT), we carried out a comprehensive analysis of the novel CsXH₃ (X: Sc and Y) perovskite hydride's structural, mechanical, electronic, magnetic, thermodynamic, optical, and hydrogen storage properties. Through cohesive energy and elastic moduli calculations, we found that the CsXH₃ compounds demonstrated both mechanical and thermal stability. For Sc and Y, the lattice constants in the crystal structure of CsXH₃ (X: Sc and Y) compounds are 3.376 Å and 3.525 Å, respectively. Currently, the overall observations of band structure and electronic density of states are used to evaluate the metallic character of these compounds. These substances appear to be malleable materials, according to the B/G ratio (Pugh's ratio) study. Subsequent analysis indicated that the majority of their bond types are ionic. These compound features have led to the conclusion that they are non-magnetic order conductors. Furthermore, these materials have optical properties such as refractive index, dielectric function, absorption, and conductivity that show promise. According to our predictions, CsScH₃ is a better hydride with exact optical characteristics. Vibrational stability of these crystalline materials was studied using molecular dynamics simulations and phonon dispersion curves. In addition, the study evaluated the CsXH₃ compounds' ability to store hydrogen, resulting in 1.67 wt% for CsScH₃ and 1.35 wt% for CsYH₃. This discovery opens up new possibilities in the realm of hydrogen storage materials as it is the first analysis of CsXH₃ perovskite hydrides.

{"title":"The first principles investigation of free‑lead perovskite-type hydrides CsXH3 (X = Sc, Y) for hydrogen storage application","authors":"M. Kashif Masood , Wahidullah Khan , Shumaila Bibi , Omer Munir , Shishir Timilsena , Javaria Kanwal , Javed Rehman , Razan A. Alshgari","doi":"10.1016/j.comptc.2025.115144","DOIUrl":"10.1016/j.comptc.2025.115144","url":null,"abstract":"<div><div>Utilizing density functional theory (DFT), we carried out a comprehensive analysis of the novel CsXH<sub>3</sub> (X: Sc and Y) perovskite hydride's structural, mechanical, electronic, magnetic, thermodynamic, optical, and hydrogen storage properties. Through cohesive energy and elastic moduli calculations, we found that the CsXH<sub>3</sub> compounds demonstrated both mechanical and thermal stability. For Sc and Y, the lattice constants in the crystal structure of CsXH<sub>3</sub> (X: Sc and Y) compounds are 3.376 Å and 3.525 Å, respectively. Currently, the overall observations of band structure and electronic density of states are used to evaluate the metallic character of these compounds. These substances appear to be malleable materials, according to the B/G ratio (Pugh's ratio) study. Subsequent analysis indicated that the majority of their bond types are ionic. These compound features have led to the conclusion that they are non-magnetic order conductors. Furthermore, these materials have optical properties such as refractive index, dielectric function, absorption, and conductivity that show promise. According to our predictions, CsScH<sub>3</sub> is a better hydride with exact optical characteristics. Vibrational stability of these crystalline materials was studied using molecular dynamics simulations and phonon dispersion curves. In addition, the study evaluated the CsXH<sub>3</sub> compounds' ability to store hydrogen, resulting in 1.67 wt% for CsScH<sub>3</sub> and 1.35 wt% for CsYH<sub>3</sub>. This discovery opens up new possibilities in the realm of hydrogen storage materials as it is the first analysis of CsXH<sub>3</sub> perovskite hydrides.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115144"},"PeriodicalIF":3.0,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical insights into single- and co-sensitization of indolocarbazole-based dyes on anatase (101) surface for efficient dye-sensitized solar cells 锐钛矿 (101) 表面吲哚咔唑类染料单敏化和共敏化用于高效染料敏化太阳能电池的理论见解

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-11 DOI: 10.1016/j.comptc.2025.115143

Dou-Dou Deng , Jia-Kang Shi , Jin-Xu Tong , Feng Wang , Xian-Lei Shi , Jie-Qiong Li , Wei Wei

Co-sensitization strategy is an efficient approach to improve the power conversion efficiency of dye-sensitized solar cells (DSSCs). In this work, we firstly investigated the properties of three designed indolocarbazole-based dyes (D₁-π₁-D₂-π₂-A, IPZ-TV, IPZ-2TV and IPZ-3TV) using the density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The thiophene vinylene group as a π₂-bridge into the reference dye IPZ can improve the light-harvesting capacity. Among the three designed dyes, IPZ-2TV with two thiophene units is of the best performance because of the excellent intramolecular charge transfer (ICT) characteristic and outstanding photovoltaic performance. Then, using the best performing IPZ-2TV with a co-sensitizer adsorption on TiO₂ surface, the interaction between IPZ-2TV and TiO₂ is significantly enhanced. Besides, the co-sensitization combination of IPZ-2TV + BPO exhibits superior ICT and absorption characteristics, allowing us conclude that IPZ-based dyes are more likely to be co-sensitized with the metal-complex sensitizers to enhance the performance of DSSCs.

{"title":"Theoretical insights into single- and co-sensitization of indolocarbazole-based dyes on anatase (101) surface for efficient dye-sensitized solar cells","authors":"Dou-Dou Deng , Jia-Kang Shi , Jin-Xu Tong , Feng Wang , Xian-Lei Shi , Jie-Qiong Li , Wei Wei","doi":"10.1016/j.comptc.2025.115143","DOIUrl":"10.1016/j.comptc.2025.115143","url":null,"abstract":"<div><div>Co-sensitization strategy is an efficient approach to improve the power conversion efficiency of dye-sensitized solar cells (DSSCs). In this work, we firstly investigated the properties of three designed indolocarbazole-based dyes (D<sub>1</sub>-π<sub>1</sub>-D<sub>2</sub>-π<sub>2</sub>-A, <strong>IPZ-TV</strong>, <strong>IPZ-2TV</strong> and <strong>IPZ-3TV</strong>) using the density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The thiophene vinylene group as a π<sub>2</sub>-bridge into the reference dye <strong>IPZ</strong> can improve the light-harvesting capacity. Among the three designed dyes, <strong>IPZ-2TV</strong> with two thiophene units is of the best performance because of the excellent intramolecular charge transfer (ICT) characteristic and outstanding photovoltaic performance. Then, using the best performing <strong>IPZ-2TV</strong> with a co-sensitizer adsorption on TiO<sub>2</sub> surface, the interaction between <strong>IPZ-2TV</strong> and TiO<sub>2</sub> is significantly enhanced. Besides, the co-sensitization combination of <strong>IPZ-2TV</strong> + <strong>BPO</strong> exhibits superior ICT and absorption characteristics, allowing us conclude that IPZ-based dyes are more likely to be co-sensitized with the metal-complex sensitizers to enhance the performance of DSSCs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1247 ","pages":"Article 115143"},"PeriodicalIF":3.0,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520574","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical study of novel xanthene-linked L-(D-π-a)2-type double-anchored dyes for dye-sensitized solar cells: Effects of π bridge length and TiO2 adsorption pattern

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-08 DOI: 10.1016/j.comptc.2025.115125

Jingping Li , Huijie Guo , Yanan Zhong , Yuanzuo Li , Peng Song

To investigate the effects of varying π bridge lengths on the structural and electronic properties, two _L-(D-π-A)₂-type dye molecules were simulated using density functional theory (DFT). In this study, KS-19 employed thiophene as the π bridge, while KS-21 incorporated 2,2′-bithiophene. The optimized geometry revealed that the presence of 2,2′-bithiophene in the KS-21 molecule enhances its degree of conjugation, thereby exhibiting superior molecular stability. The additional thiophene unit in KS-21 was found to facilitate a red shift in the absorption spectra based on optical property analysis. Furthermore, 2,2′-bithiophene within the KS-21 molecule proved more effective for achieving dye regeneration and complete electron injection. Additionally, we simulated their adsorption behavior on titanium dioxide clusters and calculated their adsorption energies. Our investigation demonstrated that the KS-21 dye with a 2,2′-bithiophene π spacer exhibited enhanced photovoltaic performance. Consequently, double-anchored dyes incorporating extended π conjugated structures show significant promise across various applications in dye-sensitized solar cells.

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引用次数: 0

Efficient molecular recognition of polycyclic aromatic hydrocarbons by X-diimide-pillar[4,6]arenes

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2025-02-06 DOI: 10.1016/j.comptc.2025.115127

Wanting Wang , Yuke Zuo , Ziqing Xi , He Yuan , Maoxia He , Ju Xie

Polycyclic aromatic hydrocarbons (PAHs) are a kind of carcinogenic substances, which exist widely in the environment. In order to effectively control PAHs, a molecular recognition strategy was reported by using X-diimide-pillar[4,6]arenes (X = Aryl group) as host compounds. X-diimide-pillar[4,6]arenes have stable topological structures with electron-deficient molecular cavities. Therefore, they were able to form host-guest inclusion complexes with PAH pollutants. For all inclusion complexes, the geometrical structures, electronic structures, non-covalent interactions, and thermodynamic stabilities were discussed systematically based on density functional theory (DFT) calculations. X-diimide-pillar[6]arenes had better recognition ability toward PAHs due to their larger molecular cavities. C-H···π and π···π stacking interactions were the main contributions to the formation of the host-guest complexes. Furthermore, molecular dynamics (MD) simulations showed that X-diimide-pillar[6]arenes could capture PAH molecules in solvents and exist stably in the form of host-guest complexes.

{"title":"Efficient molecular recognition of polycyclic aromatic hydrocarbons by X-diimide-pillar[4,6]arenes","authors":"Wanting Wang , Yuke Zuo , Ziqing Xi , He Yuan , Maoxia He , Ju Xie","doi":"10.1016/j.comptc.2025.115127","DOIUrl":"10.1016/j.comptc.2025.115127","url":null,"abstract":"<div><div>Polycyclic aromatic hydrocarbons (PAHs) are a kind of carcinogenic substances, which exist widely in the environment. In order to effectively control PAHs, a molecular recognition strategy was reported by using X-diimide-pillar[4,6]arenes (X = Aryl group) as host compounds. X-diimide-pillar[4,6]arenes have stable topological structures with electron-deficient molecular cavities. Therefore, they were able to form host-guest inclusion complexes with PAH pollutants. For all inclusion complexes, the geometrical structures, electronic structures, non-covalent interactions, and thermodynamic stabilities were discussed systematically based on density functional theory (DFT) calculations. X-diimide-pillar[6]arenes had better recognition ability toward PAHs due to their larger molecular cavities. C-H···π and π···π stacking interactions were the main contributions to the formation of the host-guest complexes. Furthermore, molecular dynamics (MD) simulations showed that X-diimide-pillar[6]arenes could capture PAH molecules in solvents and exist stably in the form of host-guest complexes.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1246 ","pages":"Article 115127"},"PeriodicalIF":3.0,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143328314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

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