Computational and Theoretical Chemistry最新文献_第9页

First-principles calculations to investigate electronic, optical, mechanical and thermoelectric properties of lead-free halide double perovskites Na2InBiX6 (X = cl, Br and I) for optoelectronic and thermoelectric applications

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-28 DOI: 10.1016/j.comptc.2025.115107

Saman Yasin , Arslan Ali , M. Muddassir , Naeem Iqbal , N. Bano , M. Shakil

{"title":"First-principles calculations to investigate electronic, optical, mechanical and thermoelectric properties of lead-free halide double perovskites Na2InBiX6 (X = cl, Br and I) for optoelectronic and thermoelectric applications","authors":"Saman Yasin , Arslan Ali , M. Muddassir , Naeem Iqbal , N. Bano , M. Shakil","doi":"10.1016/j.comptc.2025.115107","DOIUrl":"10.1016/j.comptc.2025.115107","url":null,"abstract":"<div><div>Physical parameters such as structural, mechanical, electronic, optical and thermoelectric of lead (Pb) free halide double perovskites (DPs) Na<sub>2</sub>InBiX<sub>6</sub> (X = Cl, Br and I), are investigated using density function theory (DFT). Generalize gradient approximation (GGA) with Perdew Burke Ernzerhof (PBE) exchange correlation functional is used to find stable structural parameters. To calculate correct band gap, electronic band structures and density of states (DOS) are evaluated using both GGA-PBE and a hybrid functional HSE06. The optical and mechanical behavior is also evaluated for the considered materials. From the analysis of optical parameters, it is found that the absorption maximum peaks of the photon energy occurred in the visible and ultra violet (UV) region. The large absorption coefficient and higher dielectric constant made these DPs promising candidates for optoelectronics. The analysis of mechanical parameters revealed that these materials are stable. Thermoelectric parameters i.e. thermoelectric parameters, Seebeck coefficient, figure of merit, power factor, electrical conductivity, carrier's concentration and thermal conductivity are also calculated and discussed.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115107"},"PeriodicalIF":3.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143768","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

Improving the electronic and optical properties of silicene by doping with transition metals – A DFT investigation

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-28 DOI: 10.1016/j.comptc.2025.115117

P. Kalpana Devi, K.K. Singh

{"title":"Improving the electronic and optical properties of silicene by doping with transition metals – A DFT investigation","authors":"P. Kalpana Devi, K.K. Singh","doi":"10.1016/j.comptc.2025.115117","DOIUrl":"10.1016/j.comptc.2025.115117","url":null,"abstract":"<div><div>The density functional method is used to study the structural, electronic, and optical properties of pristine silicene and, also the modification happened in these properties due to the substitutional and additional doping of transition metals atoms, which include Au, Ag, Co, Cu, Fe, Ni, Pd, Pt and Zn. Firstly we constructed the structure by replacing one silicon atom with a metal atom using the substitutionally doped method. We also studied by adding the metal atom in the hollow region of the silicene sheet using the additional doped method. An analysis of the structural characteristics and stability of the designed structures has been performed by calculating the formation energy. The electronic properties of both pristine and doped silicene systems, including the HOMO-LUMO gap, the density of states, dipole moment, Mulliken, and NBO charge distribution, as well as quantum chemical parameters and optical properties such as the maximum absorption wavelength, excitation energy, and oscillator strength, have been thoroughly examined and analyzed. In conclusion, doping metals by both methods changed the characteristics of silicene and it is anticipated that the doping of silicene with transition metals will provide renewed opportunities for adjusting and strengthening silicene's electrical and optical properties.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115117"},"PeriodicalIF":3.0,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143767","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

Design and screening on D-A-π-A type sensitizers for dye-sensitized solar cells: Effects of various donors on photovoltaic performances

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-27 DOI: 10.1016/j.comptc.2025.115101

Xuzhou Ran, Caibin Zhao, Minfeng Yin, Kexin Li, Xiaohu Yu, Lingxia Jin

{"title":"Design and screening on D-A-π-A type sensitizers for dye-sensitized solar cells: Effects of various donors on photovoltaic performances","authors":"Xuzhou Ran, Caibin Zhao, Minfeng Yin, Kexin Li, Xiaohu Yu, Lingxia Jin","doi":"10.1016/j.comptc.2025.115101","DOIUrl":"10.1016/j.comptc.2025.115101","url":null,"abstract":"<div><div>In this work, nine novel organic dyes based on ZL003 molecule have been designed by modulating the donor unit, and their photoelectric and photovoltaic properties have been systematically evaluated with density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations coupled with Marcus charge transfer model. It is found that the donor variation in the D-A-π-A dyes plays important roles in modifying and tuning photophysical properties of organic dyes. More importantly, under one sun illumination, the dye M3/M4/M5 designed in this work shows high power conversion efficiency (PCE) of 15.02/14.34/14.13 % with a <em>J</em><sub>SC</sub> of 22.12/21.03/21.17 mA∙cm<sup>−2</sup>, <em>V</em><sub>OC</sub> of 966/969/953 mV, and <em>FF</em> of 70.3/70.4/70.1 %, which indicates that these three dyes should be promising organic sensitizers for dye-sensitized solar cells. In brief, we hope that our work provides some important hints for the design and synthesis of organic dyes with the high performance.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115101"},"PeriodicalIF":3.0,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143770","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

Weak interaction in halogen bonding systems: A challenge to the accuracy of the theoretical models

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-27 DOI: 10.1016/j.comptc.2025.115103

Qing Ren , Feiwu Chen , Chengwen Chai

引用次数: 0

Theoretical insights on the extraction separation of Am(III)/ Eu(III) based on four different nitrogen-containing symmetrical coordination skeleton ligands

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-25 DOI: 10.1016/j.comptc.2025.115100

Lin Dai, An Yong Li

{"title":"Theoretical insights on the extraction separation of Am(III)/ Eu(III) based on four different nitrogen-containing symmetrical coordination skeleton ligands","authors":"Lin Dai, An Yong Li","doi":"10.1016/j.comptc.2025.115100","DOIUrl":"10.1016/j.comptc.2025.115100","url":null,"abstract":"<div><div>Understanding the interaction between actinide An(III)/lanthanide Ln(III) and the N donor extractant is of great significance for the efficient separation of An<sup>3+</sup>/Ln<sup>3+</sup> in the advanced nuclear fuel cycle. Four N-donor extractants with different skeletons were introduced in this article. The electronic structures and properties of the four ligands and the coordination structures and bonding properties of the complexes formed by the four ligands with Am(III) and Eu(III) have been systematically studied by scalar relativistic density functional theory (DFT), and their complexation capacity and extraction selectivity for Am(III) and Eu(III) have been investigated by thermodynamic analysis. All analyses of the geometric structure, Wiberg bond index, QTAIM (quantum theory of atoms in molecules), and NBO (natural bond orbitals) of the complexes indicate that the Am<img>N bond has more covalent features than the Eu<img>N bond, meaning that the interaction between the ligand and Am(III) ion is stronger compared to Eu(III) ion. The results of thermodynamic analysis of the four N-donor extractants in the solvent extraction process show that they have good extraction selectivity and separation performance for Am(III) and Eu(III). This study will provide some theoretical support for designing extractants containing nitrogen donor with excellent separation performance based on different skeletons.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115100"},"PeriodicalIF":3.0,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142898","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

Exploration of the remarkable Second-Order nonlinear optical response of new POM-Cyclometalated platinum complexes

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-24 DOI: 10.1016/j.comptc.2025.115081

Ahmed Al-Yasari , Hasan F Alesary , Stephen Barton

引用次数: 0

Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-23 DOI: 10.1016/j.comptc.2025.115098

Liang-Cai Ma , Pan-Ge Yuan , Yin-Yin Hou , Hao Li , Hai-Juan Wang , Jian-Min Zhang

{"title":"Theoretical screening of multifunctional single-atom catalysts supported by VS2 monolayer for the electrocatalytic hydrogen evolution, oxygen evolution and oxygen reduction reactions","authors":"Liang-Cai Ma , Pan-Ge Yuan , Yin-Yin Hou , Hao Li , Hai-Juan Wang , Jian-Min Zhang","doi":"10.1016/j.comptc.2025.115098","DOIUrl":"10.1016/j.comptc.2025.115098","url":null,"abstract":"<div><div>Exploring highly efficient multifunctional electrocatalysts for the HER, OER, and ORR is of great significance. In this work, transition metal atoms anchored on VS<sub>2</sub> monolayer (TM@VS<sub>2</sub>) as single-atom catalysts were systematically investigated for their HER, OER, and ORR performance through first-principles calculations. The results indicate that all TM@VS<sub>2</sub> show high thermal stability and excellent electrical conductivity. Pt@VS<sub>2</sub> and Au@VS<sub>2</sub> are predicted to be the promising HER/OER bifunctional electrocatalysts for overall water-splitting with lower overpotentials of −0.07/0.59 V and − 0.07/0.62 V, respectively, and Ni@VS<sub>2</sub>, Pd@VS<sub>2</sub> and Au@VS<sub>2</sub> are potential OER/ORR bifunctional electrocatalysts for metal-air batteries with ultralow overpotentials of 0.26/0.33 V, 0.34/0.28 V and 0.62/0.41 V, respectively. In addition, Au@VS<sub>2</sub> is a promising trifunctional electrocatalyst for the HER/OER/ORR with relatively low overpotentials of −0.07/0.62/0.41 V. The electronic origin of the enhanced HER/OER/ORR activity of TM@VS<sub>2</sub> catalysts can be well understood by the amendatory <em>d</em>-band center model.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115098"},"PeriodicalIF":3.0,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142893","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

First-principles study of NO2 adsorption on noble metals doped SnS2/SnSe2 heterostructure

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-23 DOI: 10.1016/j.comptc.2025.115099

Guo-Xiang Chen , Zi-Mo Xie , Wen-Long Qu , Dou-Dou Wang , Qi Zhang , Jian-Min Zhang

{"title":"First-principles study of NO2 adsorption on noble metals doped SnS2/SnSe2 heterostructure","authors":"Guo-Xiang Chen , Zi-Mo Xie , Wen-Long Qu , Dou-Dou Wang , Qi Zhang , Jian-Min Zhang","doi":"10.1016/j.comptc.2025.115099","DOIUrl":"10.1016/j.comptc.2025.115099","url":null,"abstract":"<div><div>The adsorption behaviors of NO<sub>2</sub> gas molecule on pristine and noble metal (NM) atoms (Pd, Ag, Pt and Au) doped SnS<sub>2</sub>/SnSe<sub>2</sub> heterostructure have been studied using the first-principles calculations based on density-functional theory (DFT-D2 method). Pristine SnS<sub>2</sub>/SnSe<sub>2</sub> heterostructure exhibits small adsorption energy and low charge transfer, while the NM-doped heterostructures showed chemisorption towards NO<sub>2</sub> gas molecules. The introduction of NM can also enhance the interaction between the NO<sub>2</sub> and substrates. The significant changes in work function (WF) after NO<sub>2</sub> adsorption indicate that Ag-doped and Au-doped SnS<sub>2</sub>/SnSe<sub>2</sub> heterostructure are more sensitive to NO<sub>2</sub>. In addition, applying electric field and strain can also improve the adsorption behavior of NO<sub>2</sub> in the Ag-doped SnS<sub>2</sub>/SnSe<sub>2</sub> heterostructure. Therefore, these results not only provide a fundamental understanding of NM-doped SnS<sub>2</sub>/SnSe<sub>2</sub> heterostructure as promising gas sensing materials for NO<sub>2</sub> detection, but also provide theoretical guidance for designing high performance gas sensors based on SnS<sub>2</sub>/SnSe<sub>2</sub> heterostructure.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115099"},"PeriodicalIF":3.0,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142892","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

Encapsulation effects on the structure and stability of O3, SO2, S2O, and S3 in C60, C70, and C80 fullerenes.

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-23 DOI: 10.1016/j.comptc.2025.115096

Vishal Sharma, Vasu Nagpal, Aniruddha Chakraborty

{"title":"Encapsulation effects on the structure and stability of O3, SO2, S2O, and S3 in C60, C70, and C80 fullerenes.","authors":"Vishal Sharma, Vasu Nagpal, Aniruddha Chakraborty","doi":"10.1016/j.comptc.2025.115096","DOIUrl":"10.1016/j.comptc.2025.115096","url":null,"abstract":"<div><div>Density functional theory computations were conducted for O<sub>3</sub>@C<sub>n</sub>, SO<sub>2</sub>@C<sub>n</sub>, S<sub>2</sub>O@C<sub>n</sub>, and S<sub>3</sub>@C<sub>n</sub> (<em>n</em> = 60, 70, and 80) to examine the confinement effects on the structure and relative stability of the open and cyclic forms of O<sub>3</sub>, SO<sub>2</sub>, S<sub>2</sub>O, and S<sub>3</sub>. Our study reveals that the energy gap between open and cyclic forms of O<sub>3</sub>, SO<sub>2</sub>, and S<sub>2</sub>O is significantly reduced inside the C<sub>60</sub> cage, however, the open form remains energetically more favorable. Conversely, the relative stability of the open and cyclic forms of S<sub>3</sub> changes inside the cages (C<sub>60</sub>, C<sub>70</sub>, and C<sub>80</sub>), with the cyclic form becoming more stable which is less stable in the isolated state. Unlike O<sub>3</sub>, OSO (or OOS), and SSO, open structure of S<sub>3</sub> and SOS transform into cyclic inside the C<sub>60</sub> cage. The guest species effect on E<sub>gap</sub> of host cages and charge transfer between the host cage and guest species are also discussed.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115096"},"PeriodicalIF":3.0,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143142897","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

Tuning the optical and photocatalytic properties of hexagonal boron nitride through Fe and co doping: A DFT study

IF 3 3区化学

Computational and Theoretical Chemistry Pub Date : 2025-01-22 DOI: 10.1016/j.comptc.2025.115095

M. Bouziani , A. Bouziani , H. Zaari , F. Mezzat , R. Hausler

{"title":"Tuning the optical and photocatalytic properties of hexagonal boron nitride through Fe and co doping: A DFT study","authors":"M. Bouziani , A. Bouziani , H. Zaari , F. Mezzat , R. Hausler","doi":"10.1016/j.comptc.2025.115095","DOIUrl":"10.1016/j.comptc.2025.115095","url":null,"abstract":"<div><div>Hexagonal boron nitride (h-BN), a promising two-dimensional material, is known for its wide band gap (∼6 eV) and exceptional thermal and chemical stability. However, its wide band gap limits its photocatalytic applications to the ultraviolet (UV) region. In this study, we explore the effects of Iron (Fe) and Cobalt (Co) on the electronic structure, optical properties, and photocatalytic efficiency of h-BN using Density Functional Theory (DFT). The introduction of Fe and Co into the h-BN lattice is anticipated to reduce the band gap, enhance visible-light absorption, and mitigate electron-hole recombination. Our DFT calculations reveal that the doping process creates impurity states within the band gap, significantly altering the electronic structure and improving the photocatalytic performance of h-BN. The magnetic properties of Fe and Co not only modulate the electronic characteristics but also facilitate the recovery and reuse of the photocatalyst, contributing to the system's sustainability. This work provides valuable insights into the potential of Fe and Co doped h-BN for advanced photocatalytic applications, paving the way for its use in environmental remediation and renewable energy technologies.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1245 ","pages":"Article 115095"},"PeriodicalIF":3.0,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143147","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