In recent years, the advancement of perovskite solar cells has accelerated, leading to continuous performance improvements. Over the past few years, machine learning (ML) has gained popularity among scientists researching perovskite solar cells. In this study, ML is used to screen hole-transporting materials for perovskite solar cells. To construct machine-learning (ML) models, data from prior investigations are collected. Out of four machine learning algorithms trained for predicting reorganization energy (Rh), the gradient boosting regression model stood out as the most effective, attaining an R2 value of 0.89. Data visualization analysis is then utilized to scrutinize the patterns within the dataset. 10,000 new compounds are generated. Chemical space of generated compounds is visualized using various measures. Minor structural modifications resulted in only a slight alteration in reorganization energy (Rh). The newly introduced multidimensional framework has the potential to efficiently screen materials in a short amount of time.
{"title":"Machine learning assisted designing of hole-transporting materials for high performance perovskite solar cells","authors":"Muhammad Saqib , Uzma Shoukat , Mohamed Mohamed Soliman , Shahida Bashir , Mudassir Hussain Tahir , Hamdy Khamees Thabet , Mohamed Kallel","doi":"10.1016/j.chemphys.2024.112515","DOIUrl":"10.1016/j.chemphys.2024.112515","url":null,"abstract":"<div><div>In recent years, the advancement of perovskite solar cells has accelerated, leading to continuous performance improvements. Over the past few years, machine learning (ML) has gained popularity among scientists researching perovskite solar cells. In this study, ML is used to screen hole-transporting materials for perovskite solar cells. To construct machine-learning (ML) models, data from prior investigations are collected. Out of four machine learning algorithms trained for predicting reorganization energy (Rh), the gradient boosting regression model stood out as the most effective, attaining an R<sup>2</sup> value of 0.89. Data visualization analysis is then utilized to scrutinize the patterns within the dataset. 10,000 new compounds are generated. Chemical space of generated compounds is visualized using various measures. Minor structural modifications resulted in only a slight alteration in reorganization energy (Rh). The newly introduced multidimensional framework has the potential to efficiently screen materials in a short amount of time.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112515"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654974","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}
Pub Date : 2024-11-12DOI: 10.1016/j.chemphys.2024.112499
Bilal Ahmed , Muhammad Bilal Tahir , Muhammad Sagir , Amna Parveen , Zeesham Abbas , Abdelmohsen A. Nassani
The potential solution to the urgent issue of hydrogen storage in mobile applications is in the potential contribution of solid materials. Moreover, extensive study has been carried out on perovskite hydride materials to improve their efficiency in the field of hydrogen storage. The present work focuses on the computational investigation of X2TiH5 (X = Mg, Ca, and Sr) perovskite-type hydrides, taking into account diverse physical properties and their potential uses in hydrogen storage. The thermodynamic stability of X2TiH5 (X = Mg, Ca, and Sr) was assessed by analyzing their negative formation equilibrium. The compounds exhibiting tetragonal structures with Sr2TiH5 have the highest computed lattice constants, namely a = b = 5.69 Å and c = 7.91 Å. The electrical properties unequivocally indicate that the molecules being investigated have a metallic nature. Furthermore, the metallic hydrides provide promising possibilities as potential contenders for hydrogen storage applications. Furthermore, the optical properties of all the compounds were quantified. Finally, the calculated hydrogen storage capacities are 4.97 wt% for Mg2TiH5, 3.78 wt% for Ca2TiH5 and 2.21 wt% for Sr2TiH5. This study demonstrated X2TiH5 (X = Mg, Ca and Sr) have the potential for hydrogen storage, although Mg2TiH5 and Ca2TiH5 are the only compounds that meets the US-DOE criterion for 2020.
{"title":"First-Principles study of Ti-Based X2TiH5 (X = Mg, Ca, Sr) hydrides for Advanced hydrogen storage applications","authors":"Bilal Ahmed , Muhammad Bilal Tahir , Muhammad Sagir , Amna Parveen , Zeesham Abbas , Abdelmohsen A. Nassani","doi":"10.1016/j.chemphys.2024.112499","DOIUrl":"10.1016/j.chemphys.2024.112499","url":null,"abstract":"<div><div>The potential solution to the urgent issue of hydrogen storage in mobile applications is in the potential contribution of solid materials. Moreover, extensive study has been carried out on perovskite hydride materials to improve their efficiency in the field of hydrogen storage. The present work focuses on the computational investigation of X<sub>2</sub>TiH<sub>5</sub> (X = Mg, Ca, and Sr) perovskite-type hydrides, taking into account diverse physical properties and their potential uses in hydrogen storage. The thermodynamic stability of X<sub>2</sub>TiH<sub>5</sub> (X = Mg, Ca, and Sr) was assessed by analyzing their negative formation equilibrium. The compounds exhibiting tetragonal structures with Sr<sub>2</sub>TiH<sub>5</sub> have the highest computed lattice constants, namely a = b = 5.69 Å and c = 7.91 Å. The electrical properties unequivocally indicate that the molecules being investigated have a metallic nature. Furthermore, the metallic hydrides provide promising possibilities as potential contenders for hydrogen storage applications. Furthermore, the optical properties of all the compounds were quantified. Finally, the calculated hydrogen storage capacities are 4.97 wt% for Mg<sub>2</sub>TiH<sub>5</sub>, 3.78 wt% for Ca<sub>2</sub>TiH<sub>5</sub> and 2.21 wt% for Sr<sub>2</sub>TiH<sub>5</sub>. This study demonstrated X<sub>2</sub>TiH<sub>5</sub> (X = Mg, Ca and Sr) have the potential for hydrogen storage, although Mg<sub>2</sub>TiH<sub>5</sub> and Ca<sub>2</sub>TiH<sub>5</sub> are the only compounds that meets the US-DOE criterion for 2020.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112499"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654879","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}
Pub Date : 2024-11-12DOI: 10.1016/j.chemphys.2024.112525
V.P. Bulychev, M.V. Buturlimova
Equilibrium nuclear configurations of three stable HCOOCH3∙∙∙(HF)2 trimers are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Anharmonic values of frequencies and intensities for infrared absorption bands are computed with the help of a second-order perturbation theory. The changes in the structural and spectral parameters upon formation of trimers are examined by comparing the results obtained for the trimers with analogous parameters of dimers and isolated molecules calculated earlier in the same approximation. Cooperativity of H-bonding effects in trimers and the correlations between the intramolecular and intermolecular charge transfer, the structural and spectral changes upon formation of trimers are analyzed. The frequency and intensity values are predicted for sufficiently strong absorption bands, which can be used to detect these trimers by spectroscopic methods.
在 MP2/aug-cc-pVTZ 近似中计算了三种稳定的 HCOOCH3∙∙∙(HF)2 三聚体的平衡核构型，并考虑了基集叠加误差。在二阶扰动理论的帮助下，计算了红外吸收带的频率和强度的非谐波值。通过将三聚体的计算结果与之前用相同近似方法计算的二聚体和孤立分子的类似参数进行比较，研究了三聚体形成时结构和光谱参数的变化。分析了三聚体中 H 键效应的协同性以及分子内和分子间电荷转移、三聚体形成时的结构和光谱变化之间的相关性。预测了足够强的吸收带的频率和强度值，可用于通过光谱方法检测这些三聚体。
{"title":"Trimers formed by methyl formate with hydrogen fluoride: Structures, energetics, and infrared absorption spectra","authors":"V.P. Bulychev, M.V. Buturlimova","doi":"10.1016/j.chemphys.2024.112525","DOIUrl":"10.1016/j.chemphys.2024.112525","url":null,"abstract":"<div><div>Equilibrium nuclear configurations of three stable HCOOCH<sub>3</sub>∙∙∙(HF)<sub>2</sub> trimers are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Anharmonic values of frequencies and intensities for infrared absorption bands are computed with the help of a second-order perturbation theory. The changes in the structural and spectral parameters upon formation of trimers are examined by comparing the results obtained for the trimers with analogous parameters of dimers and isolated molecules calculated earlier in the same approximation. Cooperativity of H-bonding effects in trimers and the correlations between the intramolecular and intermolecular charge transfer, the structural and spectral changes upon formation of trimers are analyzed. The frequency and intensity values are predicted for sufficiently strong absorption bands, which can be used to detect these trimers by spectroscopic methods.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112525"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654959","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}
Pub Date : 2024-11-12DOI: 10.1016/j.chemphys.2024.112521
Yusheng Wang , Sen Wang , Yongqi Zhang , Nahong Song , Shijun Luo , Bin Xu , Fei Wang
In this paper, the electronic properties and storage capacity of Zr2C after adsorption of Li, Na, and K metal ions are systematically investigated with density-functional theory (DFT) based on first-principles calculations. For Li, Na, and K ion adsorption, the negative adsorption energy indicates a strong interaction between the metal ions and the two-dimensional (2D) Zr2C monolayer, which prevents the formation of dendrites, and the adsorbed system has good metallic properties with low diffusion barriers, suitable open-circuit voltages, and high theoretical storage capacities. Our study shows that Zr2C monolayer is a promising anode material for metal-ion batteries.
{"title":"Two-dimensional Zr2C monolayer as anode material for Li, Na and K ion batteries","authors":"Yusheng Wang , Sen Wang , Yongqi Zhang , Nahong Song , Shijun Luo , Bin Xu , Fei Wang","doi":"10.1016/j.chemphys.2024.112521","DOIUrl":"10.1016/j.chemphys.2024.112521","url":null,"abstract":"<div><div>In this paper, the electronic properties and storage capacity of Zr<sub>2</sub>C after adsorption of Li, Na, and K metal ions are systematically investigated with density-functional theory (DFT) based on first-principles calculations. For Li, Na, and K ion adsorption, the negative adsorption energy indicates a strong interaction between the metal ions and the two-dimensional (2D) Zr<sub>2</sub>C monolayer, which prevents the formation of dendrites, and the adsorbed system has good metallic properties with low diffusion barriers, suitable open-circuit voltages, and high theoretical storage capacities. Our study shows that Zr<sub>2</sub>C monolayer is a promising anode material for metal-ion batteries.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112521"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654973","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}
Pub Date : 2024-11-12DOI: 10.1016/j.chemphys.2024.112530
Richard Amesimenu, José A. Jiménez
Near-infrared (NIR)-emitting Yb3+-containing glasses with 50P2O5-(50 – x)BaO-xYb2O3 (x = 0, 0.5, 1.0, 2.0, 3.0, 4.0 mol %) nominal compositions were made by melting and studied comprehensively through refractive index, density, X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, dilatometry, differential scanning calorimetry, UV–Vis-NIR optical absorption, and photoluminescence spectroscopy measurements. The results obtained from the various techniques were analyzed quantitatively in detail and discussed in the context of the variation in Yb2O3 contents and the impact of high-field strength Yb3+ ions affecting the different properties. Ultimately, concentration correlations with data obtained from densitometry, Raman scattering, dilatometry, calorimetry, and photoluminescence measurements pointed to the occurrence of a critical Yb2O3 concentration at about 1.9 (± 0.3) mol% distinguishing low- and high-concentration effects of Yb3+ ions.
{"title":"Unified structure–property appraisal of NIR-emitting Yb3+-activated phosphate glasses","authors":"Richard Amesimenu, José A. Jiménez","doi":"10.1016/j.chemphys.2024.112530","DOIUrl":"10.1016/j.chemphys.2024.112530","url":null,"abstract":"<div><div>Near-infrared (NIR)-emitting Yb<sup>3+</sup>-containing glasses with 50P<sub>2</sub>O<sub>5</sub>-(50 – <em>x</em>)BaO-<em>x</em>Yb<sub>2</sub>O<sub>3</sub> (<em>x</em> = 0, 0.5, 1.0, 2.0, 3.0, 4.0 mol %) nominal compositions were made by melting and studied comprehensively through refractive index, density, X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, dilatometry, differential scanning calorimetry, UV–Vis-NIR optical absorption, and photoluminescence spectroscopy measurements. The results obtained from the various techniques were analyzed quantitatively in detail and discussed in the context of the variation in Yb<sub>2</sub>O<sub>3</sub> contents and the impact of high-field strength Yb<sup>3+</sup> ions affecting the different properties. Ultimately, concentration correlations with data obtained from densitometry, Raman scattering, dilatometry, calorimetry, and photoluminescence measurements pointed to the occurrence of a critical Yb<sub>2</sub>O<sub>3</sub> concentration at about 1.9 (± 0.3) mol% distinguishing low- and high-concentration effects of Yb<sup>3+</sup> ions.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112530"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654877","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}
Pub Date : 2024-11-12DOI: 10.1016/j.chemphys.2024.112514
Xuan Gu, Zheng He, Xao-Yu Sun
Eu2+-doped Sr2LaGaO5 phosphors were prepared using a high-temperature solid-state route in a furnace at 1450 °C. Their phase, microstructure, and luminescent performance were thoroughly investigated. The XRD measurements indicate that the prepared phosphors exhibit a tetragonal phase. Upon excitation at 450 nm, the Sr2LaGaO5:Eu2+ phosphors demonstrate a broad red emission ranging from 475 to 850 nm, with a peak at 620 nm. At a doping concentration of 6 %mol Eu2+, the phosphors exhibit the highest emission intensity, characterized by CIE coordinates of (0.536, 0.453) and a color purity of 65.53 %. The temperature-dependent emission analysis reveals that the phosphors possess excellent thermal stability. The emission intensity of the Sr2LaGaO5:0.06Eu2+ phosphor at 420 K is about 53.9 % of the initial intensity measured at 300 K, with a thermal activation energy of 0.393 eV. The pc-WLED device was constructed via the combination of an LED chip, yellow Y3Al5O12:Ce3+ and the prepared Sr2LaGaO5:Eu2+ phosphors, resulting in the emission of warm white light with a CCT value of 4985 K.
{"title":"Broadband red emission in disordered Sr2LaGaO5:Eu2+ phosphors","authors":"Xuan Gu, Zheng He, Xao-Yu Sun","doi":"10.1016/j.chemphys.2024.112514","DOIUrl":"10.1016/j.chemphys.2024.112514","url":null,"abstract":"<div><div>Eu<sup>2+</sup>-doped Sr<sub>2</sub>LaGaO<sub>5</sub> phosphors were prepared using a high-temperature solid-state route in a furnace at 1450 °C. Their phase, microstructure, and luminescent performance were thoroughly investigated. The XRD measurements indicate that the prepared phosphors exhibit a tetragonal phase. Upon excitation at 450 nm, the Sr<sub>2</sub>LaGaO<sub>5</sub>:Eu<sup>2+</sup> phosphors demonstrate a broad red emission ranging from 475 to 850 nm, with a peak at 620 nm. At a doping concentration of 6 %mol Eu<sup>2+</sup>, the phosphors exhibit the highest emission intensity, characterized by CIE coordinates of (0.536, 0.453) and a color purity of 65.53 %. The temperature-dependent emission analysis reveals that the phosphors possess excellent thermal stability. The emission intensity of the Sr<sub>2</sub>LaGaO<sub>5</sub>:0.06Eu<sup>2+</sup> phosphor at 420 K is about 53.9 % of the initial intensity measured at 300 K, with a thermal activation energy of 0.393 eV. The pc-WLED device was constructed via the combination of an LED chip, yellow Y<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>:Ce<sup>3+</sup> and the prepared Sr<sub>2</sub>LaGaO<sub>5</sub>:Eu<sup>2+</sup> phosphors, resulting in the emission of warm white light with a CCT value of 4985 K.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112514"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654875","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}
Pub Date : 2024-11-12DOI: 10.1016/j.chemphys.2024.112513
Jiake Fan, Lei Yang, Lixin Ye, Weihua Zhu
We used identical transition metal dimer with six coordinated nitrogen atoms to dope a monolayer graphene to construct homonuclear double-atom catalysts (DACs) and probed their catalytic efficiency for nitrobenzene reduction reaction (Ph-NO2RR) using density functional theory. The findings predict that Ag2N6@G possesses significant activity and selectivity, whose potential determining step (PDS) and competitive hydrogen evolution reaction (HER) process have the Gibbs free energy changes of 0.31 and −1.49 eV, respectively. An analysis of IRI (interaction region indicator) and IGMH (independent gradient model (IGM) based on Hirshfeld partition of molecular density) indicates a pronounced van der Waals interactions between Ph-NO2 and Ag2N6@G due to the benzene ring. When silver atom is introduced, the Gibbs free energy change of its PDS is reduced by 0.09 eV compared to the pure graphene as a catalyst. Through IRI, IGMH, and charge transfer analysis, it is confirmed that the van der Waals interactions between the catalyst and nitrobenzene crucially influences the activation of Ph-NO2.
{"title":"Theoretical insights into the essential role of weak interactions in the electrocatalytic reduction of nitrobenzene: Ag-anchored graphene electrode","authors":"Jiake Fan, Lei Yang, Lixin Ye, Weihua Zhu","doi":"10.1016/j.chemphys.2024.112513","DOIUrl":"10.1016/j.chemphys.2024.112513","url":null,"abstract":"<div><div>We used identical transition metal dimer with six coordinated nitrogen atoms to dope a monolayer graphene to construct homonuclear double-atom catalysts (DACs) and probed their catalytic efficiency for nitrobenzene reduction reaction (Ph-NO<sub>2</sub>RR) using density functional theory. The findings predict that Ag<sub>2</sub>N<sub>6</sub>@G possesses significant activity and selectivity, whose potential determining step (PDS) and competitive hydrogen evolution reaction (HER) process have the Gibbs free energy changes of 0.31 and −1.49 eV, respectively. An analysis of IRI (interaction region indicator) and IGMH (independent gradient model (IGM) based on Hirshfeld partition of molecular density) indicates a pronounced van der Waals interactions between Ph-NO<sub>2</sub> and Ag<sub>2</sub>N<sub>6</sub>@G due to the benzene ring. When silver atom is introduced, the Gibbs free energy change of its PDS is reduced by 0.09 eV compared to the pure graphene as a catalyst. Through IRI, IGMH, and charge transfer analysis, it is confirmed that the van der Waals interactions between the catalyst and nitrobenzene crucially influences the activation of Ph-NO<sub>2</sub>.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112513"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654962","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}
Pub Date : 2024-11-12DOI: 10.1016/j.chemphys.2024.112528
R. Rajaramakrishna , Nikonorov Nikolay , N. Wantana , H.J. Kim , S. Kothan , N. Intachai , W. Busayaporn , J. Kaewkhao , E.V. Parfenova , A.S. Aleksandrovsky
The work elucidates detailed analysis of X-ray near edge structure of Gd3+ ions using Synchrotron studies and deciphers the energy transfer mechanism involved in the stoichiometric ratio of (79-x)B2O3 + 10ZnO + 10BaO + xGd2O3 + 1Sm2O3 (BZBGS; x = 0, 5, 10, 15, 20 mol.%) glasses. A detailed analysis of the glasses’ optical, structural, and luminescence properties were instigated to understand light emitting and scintillating behaviour. The oxidation state of Gd atom inside the glass found to be + 3. Stimulated emission cross section, radiative transition probability and branching of the metastable state of rare-earth ions were evaluated using Judd-Ofelt model and compared with other reported literature. Photo-Emission spectra were monitored at the UV-C band and X-rays. Luminescence was analysed with various excitation wavelengths and sources. Photoluminescence quantum yield show more than 22 % efficiency and show more than 15 % compared with other reported glasses. Luminescence intensity ratio was analysed and found that the Sm3+-ions do not occupy the inversion-symmetry which enhances the luminescence intensity in the present glass system. The CIE and CCT values were evaluated and discussed.
{"title":"Quantum yield, energy transfer, and x-ray induced study of Sm3+ ions doped oxide glasses for intense orange-red photo-emitting optoelectronic device applications","authors":"R. Rajaramakrishna , Nikonorov Nikolay , N. Wantana , H.J. Kim , S. Kothan , N. Intachai , W. Busayaporn , J. Kaewkhao , E.V. Parfenova , A.S. Aleksandrovsky","doi":"10.1016/j.chemphys.2024.112528","DOIUrl":"10.1016/j.chemphys.2024.112528","url":null,"abstract":"<div><div>The work elucidates detailed analysis of X-ray near edge structure of Gd<sup>3+</sup> ions using Synchrotron studies and deciphers the energy transfer mechanism involved in the stoichiometric ratio of (79-x)B<sub>2</sub>O<sub>3</sub> + 10ZnO + 10BaO + <em>x</em>Gd<sub>2</sub>O<sub>3</sub> + 1Sm<sub>2</sub>O<sub>3</sub> (BZBGS; <em>x</em> = 0, 5, 10, 15, 20 mol.%) glasses. A detailed analysis of the glasses’ optical, structural, and luminescence properties were instigated to understand light emitting and scintillating behaviour. The oxidation state of Gd atom inside the glass found to be + 3. Stimulated emission cross section, radiative transition probability and branching of the metastable state of rare-earth ions were evaluated using Judd-Ofelt model and compared with other reported literature. Photo-Emission spectra were monitored at the UV-C band and X-rays. Luminescence was analysed with various excitation wavelengths and sources. Photoluminescence quantum yield show more than 22 % efficiency and show more than 15 % compared with other reported glasses. Luminescence intensity ratio was analysed and found that the Sm<sup>3+</sup>-ions do not occupy the inversion-symmetry which enhances the luminescence intensity in the present glass system. The CIE and CCT values were evaluated and discussed.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"590 ","pages":"Article 112528"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142701809","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}
Pub Date : 2024-11-12DOI: 10.1016/j.chemphys.2024.112518
Yanshen Zhao, Lu Yang, Xingbin Wei, Huaidong Liu, Shihang Sun
This paper uses the first principle calculation method based on density functional theory to systematically analyze the effects of different stacking modes, shear strain, and electric fields on the photoelectric properties of ZrS2/ZrSe2 heterojunction. Firstly, we analyze five different stacking modes and select the mode with the lowest formation energy. At the same time, ZrS2/ZrSe2 is a heterostructure with a direct band gap by shear strain and applied electric field calculation and analysis. The stability of the structure is proved by calculating the phonon spectrum. The shear strain and the applied electric field can effectively regulate the band gap of ZrS2/ZrSe2 heterostructures. The heterostructures have metallic properties when the electric field is 0.8 V/Å. The shear strain and the applied electric field can significantly change the dielectric constant of the ZrS2/ZrSe2 heterostructure and the charge retention ability of the heterostructure. The optical absorption and reflection ability of ZrS2/ZrSe2 heterostructure is enhanced under the action of the electric field. However, the absorption and reflection ability is significantly reduced when the electric field size is 0.8 and −0.05 V/Å. It shows that the applied electric field has a practical regulation effect on optical absorption and reflection. These findings broaden the potential applications of ZrS2/ZrSe2 heterostructures in optoelectronics.
{"title":"Tuning the photoelectric properties of ZrS2/ZrSe2 heterojunction via shear strain and electric field","authors":"Yanshen Zhao, Lu Yang, Xingbin Wei, Huaidong Liu, Shihang Sun","doi":"10.1016/j.chemphys.2024.112518","DOIUrl":"10.1016/j.chemphys.2024.112518","url":null,"abstract":"<div><div>This paper uses the first principle calculation method based on density functional theory to systematically analyze the effects of different stacking modes, shear strain, and electric fields on the photoelectric properties of ZrS<sub>2</sub>/ZrSe<sub>2</sub> heterojunction. Firstly, we analyze five different stacking modes and select the mode with the lowest formation energy. At the same time, ZrS<sub>2</sub>/ZrSe<sub>2</sub> is a heterostructure with a direct band gap by shear strain and applied electric field calculation and analysis. The stability of the structure<!--> <!-->is proved<!--> <!-->by calculating the phonon spectrum. The shear strain and the applied electric field can effectively regulate the band gap of ZrS<sub>2</sub>/ZrSe<sub>2</sub> heterostructures. The heterostructures have metallic properties when the electric field is 0.8 V/Å. The shear strain and the applied electric field can significantly change the dielectric constant of the ZrS<sub>2</sub>/ZrSe<sub>2</sub> heterostructure and the charge retention ability of the heterostructure. The optical absorption and reflection ability of ZrS<sub>2</sub>/ZrSe<sub>2</sub> heterostructure<!--> <!-->is enhanced<!--> <!-->under the action of the electric field. However, the absorption and reflection ability<!--> <!-->is significantly reduced<!--> <!-->when the electric field size is 0.8 and −0.05 V/Å. It shows that the applied electric field has a practical regulation effect on optical absorption and reflection. These findings broaden the potential applications of ZrS<sub>2</sub>/ZrSe<sub>2</sub> heterostructures in optoelectronics.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"589 ","pages":"Article 112518"},"PeriodicalIF":2.0,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654884","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}
Pub Date : 2024-11-10DOI: 10.1016/j.chemphys.2024.112512
Sarthak Trivedi , Abhishek Kumar , Janvi Gajjar, Debesh R. Roy
A density functional investigation of A4B4 (A = Be, Mg, Ca; B = O) metal-oxide clusters series is carried out in search for the stable and potential candidates. The minimum energy isomers for each of the A4B4 systems are identified, and frontier molecular orbitals (FMOs) have been generated and analyzed for the same. It is noteworthy that two nearly cubic-like stable motifs have been identified along with favorable electronic and optical properties that may be utilized for developing novel, useful nanomaterials. All the A4O4 systems revealed to be of cubic-like lowest energy structures, very interestingly, cubic Mg4O4 (λ = 418 Å) and cubic Ca4O4 (λ = 552 Å) are obtained as visible active clusters, which certainly confirms their promises in developing novel cluster-assembled nanomaterials with different dimensions with applications in optical and semiconductor arenas. Simulated infrared spectra of these identified novel cubic-like cluster-building units might help experimentalists with the possible synthesis and applications.
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