Solid State Communications最新文献_第6页

First-principles study on the electronic structure and photocatalytic properties of transition metal(Fe,Co,Ni) and N co-doped graphene-like ZnO monolayer 过渡金属（Fe,Co,Ni）和N共掺杂类石墨烯ZnO单层的电子结构和光催化性能第一性原理研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-09 DOI: 10.1016/j.ssc.2025.116037

Yi Liu , Shuai Feng , Jiangang Yu

{"title":"First-principles study on the electronic structure and photocatalytic properties of transition metal(Fe,Co,Ni) and N co-doped graphene-like ZnO monolayer","authors":"Yi Liu , Shuai Feng , Jiangang Yu","doi":"10.1016/j.ssc.2025.116037","DOIUrl":"10.1016/j.ssc.2025.116037","url":null,"abstract":"<div><div>We have systematically investigated the electronic structure, magnetic properties, and photocatalytic properties of transition metal(TM = Fe, Co, Ni) and N codoped ZnO monolayer using density functional theory(DFT). All co-doping ZnO monolayer systems exhibit ferromagnetism. The magnetic moment of the co-doping systems mainly comes from the d orbital of the TM elements and the d-p orbital hybridization between the TM elements and the surrounding non-metal atom. The work functions have been further reduced by TM(Fe, Co, Ni) doping. The band edge positions <em>E</em><sub>CBM</sub> and <em>E</em><sub>VBM</sub> are all higher and lower than the oxidation-reduction potential of water at both pH = 0 and pH = 7, respectively. The absorption spectra have a red shift by TM(Fe, Co, Ni) mono- and co-doped. The <em>E</em><sub>CBM</sub> and <em>E</em><sub>VBM</sub> of Co mono-doped and Co/N codoped systems are closer to the standard redox potentials, which is expected to further improve the catalytic efficiency of the material for water splitting. The results demonstrate that the doped ZnO monolayer system is a promising spin electron device and photocatalytic catalyst for water splitting.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116037"},"PeriodicalIF":2.1,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144254774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","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 investigation of structural, electronic, magnetic, elastic, and thermodynamic properties of Sc2ZrAl full-Heusler alloy Sc2ZrAl全heusler合金结构、电子、磁性、弹性和热力学性质的第一性原理研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-07 DOI: 10.1016/j.ssc.2025.116034

Ruba Zahi Theeb Al-Gharabah , A. Samih , R. El Fdil , Mohammed S. Abu-Jafar , Mahmoud Farout , E. Salmani , Z. Fadil , Chaitany Jayprakash Raorane , Fohad Mabood Husain , Ahmad A. Mousa

{"title":"First-principles investigation of structural, electronic, magnetic, elastic, and thermodynamic properties of Sc2ZrAl full-Heusler alloy","authors":"Ruba Zahi Theeb Al-Gharabah , A. Samih , R. El Fdil , Mohammed S. Abu-Jafar , Mahmoud Farout , E. Salmani , Z. Fadil , Chaitany Jayprakash Raorane , Fohad Mabood Husain , Ahmad A. Mousa","doi":"10.1016/j.ssc.2025.116034","DOIUrl":"10.1016/j.ssc.2025.116034","url":null,"abstract":"<div><div>DFT-based first-principles simulations are performed to analyze the Sc<sub>2</sub>ZrAl full-Heusler alloy. Structural analysis confirms the stability of both the normal and inverse configurations, with slight variations in the lattice parameters. Electronic structure calculations show a metallic character with significant spin polarization (up to 16.42 % with SCAN) in the normal phase, making it a strong candidate for spintronic applications. Magnetic analysis shows a total magnetic moment of 3.15 μB (SCAN) in the normal structure and a resurgence of magnetization in the inverse phase (2.82 μB) under GGA + U. The alloy exhibits mechanical stability with a high bulk modulus (80.22 GPa) and a ductile nature. Thermodynamic analysis shows that the entropy and specific heat increase with temperature and the free energy is negative, indicating a favorable thermal behavior. Ab initio molecular dynamics simulations confirm the thermal stability up to 900 K. These results point to promising applications in magnetic, spintronic, and energy-related technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116034"},"PeriodicalIF":2.1,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144239377","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spin-dependent transport in vacancy-defected carbon nanotubes with metal atom doping 含金属原子掺杂的空位缺陷碳纳米管中的自旋相关输运

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-06 DOI: 10.1016/j.ssc.2025.116007

G.R. Berdiyorov, H. Hamoudi

引用次数: 0

Phonon dynamics of a bulk WSe2 crystal excited by ultrashort near-infrared pulses 超短近红外脉冲激发下WSe2晶体的声子动力学

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-06 DOI: 10.1016/j.ssc.2025.116002

Itsuki Kasai , Itsuki Takagi , Kazutaka G. Nakamura

引用次数: 0

Relationship between the shear modulus and defect-induced structural relaxation of high-entropy metallic glasses 高熵金属玻璃剪切模量与缺陷致结构松弛的关系

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-06 DOI: 10.1016/j.ssc.2025.116008

A.S. Makarov , E.V. Goncharova , J.C. Qiao , R.A. Konchakov , V.A. Khonik

引用次数: 0

Predicting the glass transition temperature of norfullerene acceptor dyes by ensemble machine learning approach from their data driven approaches 用集合机器学习方法预测去氟烯受体染料的玻璃化转变温度

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-04 DOI: 10.1016/j.ssc.2025.116022

Hussein A.K. Kyhoiesh , Karrar H. Salem , Riyam A. Hasan , Sammir H. Mohammed , Ahmed A. Al-Kubaisi , Ashraf Y. Elnaggar , Islam H. El Azab , Mohamed H.H. Mahmoud

{"title":"Predicting the glass transition temperature of norfullerene acceptor dyes by ensemble machine learning approach from their data driven approaches","authors":"Hussein A.K. Kyhoiesh , Karrar H. Salem , Riyam A. Hasan , Sammir H. Mohammed , Ahmed A. Al-Kubaisi , Ashraf Y. Elnaggar , Islam H. El Azab , Mohamed H.H. Mahmoud","doi":"10.1016/j.ssc.2025.116022","DOIUrl":"10.1016/j.ssc.2025.116022","url":null,"abstract":"<div><div>Accurate prediction of the glass transition temperature (Tg) of norfullerene acceptor dyes (NFAs) is crucial for their application in organic photovoltaic devices, as it significantly affects their stability and performance. In this study, we employed an ensemble machine learning approach to predict the Tg of (NFAs) using data-driven descriptors. Specifically, random forest models with varying tree numbers (100, 200, 300, …, 1000) were built, and the best results were obtained with models containing 400, 600, 500, and 700 trees. The most influential descriptors contributing to the model's performance were identified as HeavyAtomCount, Chi1, Chi0, LabuteASA, HeavyAtomMolWt, MolWt, ExactMolWt, NumValenceElectrons, MolMR, and Chi0n. Additionally, we evaluated the synthetic accessibility (SA) of the NFAs, which ranged from 0.0 to 0.20. The ability to predict T<sub>g</sub> accurately is vital for NFAs, as it allows for the identification of compounds with optimal thermal stability, ultimately leading to the development of more efficient organic photovoltaic devices<strong>.</strong></div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116022"},"PeriodicalIF":2.1,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144239376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the impact of Cl and Br doping on the key physical properties of CsTaO3 for optoelectronic and thermoelectric applications 探索Cl和Br掺杂对CsTaO3光电子和热电应用中关键物理性质的影响

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-04 DOI: 10.1016/j.ssc.2025.116033

Shafaat Hussain Mirza , Naqash Hussain Malik , Muhammad Jawad , Muhammad Faizan , Rashad Al-Salahi , Hatem A. Abuelizz , Amna Parveen

{"title":"Exploring the impact of Cl and Br doping on the key physical properties of CsTaO3 for optoelectronic and thermoelectric applications","authors":"Shafaat Hussain Mirza , Naqash Hussain Malik , Muhammad Jawad , Muhammad Faizan , Rashad Al-Salahi , Hatem A. Abuelizz , Amna Parveen","doi":"10.1016/j.ssc.2025.116033","DOIUrl":"10.1016/j.ssc.2025.116033","url":null,"abstract":"<div><div>First-principles density functional theory (DFT) simulations, implemented by the WIEN2K code, are used to investigate the effects of Cl and Br doping on the host material. Powder X-ray diffraction reveals a shift of diffraction peaks to lower angles, indicative of crystal lattice expansion and changes in the material's lattice features. The molecular dynamics demonstrate constant oscillations over an average value, implying that the whole system is in a condition of thermal equilibrium. Doping Cl and Br with CsTaO<sub>3</sub> induces a metallic nature. The optical properties of CsTaO<sub>3</sub>, CsTaO<sub>3-x</sub>Cl<sub>x</sub>, and CsTaO<sub>3-x</sub>Br<sub>x</sub> have been thoroughly investigated up to the 14 eV energy range. The calculated optical constants reveal that CsTaO<sub>3</sub>, CsTaO<sub>3-x</sub>Cl<sub>x</sub>, and CsTaO<sub>3-x</sub>Br<sub>x</sub> exhibit substantial photon absorption in the ultraviolet domain. The positive Seebeck coefficient value indicates that CsTaO<sub>3</sub> is a p-type semiconductor, but CsTaO<sub>3-x</sub>Cl<sub>x</sub> and CsTaO<sub>3-x</sub>Br<sub>x</sub> exhibits an n-type character. The CsTaO<sub>3</sub>, with a band gap of 2.778 eV, collectively with its doped derivatives CsTaO<sub>3-x</sub>Cl<sub>x</sub> and CsTaO<sub>3-x</sub>Br<sub>x</sub>, are particularly suitable for energy efficient optoelectronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116033"},"PeriodicalIF":2.1,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tuning electrical and optical anisotropy of bilayer black phosphorus quantum dots by the twist angle 利用扭转角调节双层黑磷量子点的电学和光学各向异性

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-04 DOI: 10.1016/j.ssc.2025.116004

Xinyue Zhao , Jiayi Chen , Yingfang Lu , Zhen Wang , Zhenhua Wu , Xiaojing Li

引用次数: 0

First-principles calculations to investigate structural, magneto-electronic, elastic, thermodynamic, and thermoelectric properties of Co2LuY (Y = Zr, Hf) alloys for potential industrial application 研究Co2LuY （Y = Zr, Hf）合金的结构、磁电子、弹性、热力学和热电性能的第一性原理计算，用于潜在的工业应用

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-03 DOI: 10.1016/j.ssc.2025.116028

A. El Galta, R. Masrour

{"title":"First-principles calculations to investigate structural, magneto-electronic, elastic, thermodynamic, and thermoelectric properties of Co2LuY (Y = Zr, Hf) alloys for potential industrial application","authors":"A. El Galta, R. Masrour","doi":"10.1016/j.ssc.2025.116028","DOIUrl":"10.1016/j.ssc.2025.116028","url":null,"abstract":"<div><div>This study investigates the structural, electronic, magnetic, elastic, thermodynamic, and thermoelectric properties of Co<sub>2</sub>LuZr and Co<sub>2</sub>LuHf alloys using first-principles calculations employing a generalized gradient (GGA), GGA + U and modified Becke-Johnson (mBJ) framework. The results reveal that both compounds are stable in their ferromagnetic phase, with electronic and magnetic characteristics typical of ferromagnetic metals. The estimated magnetic moment values for Co<sub>2</sub>LuZr and Co<sub>2</sub>LuHf are 1.36 μ<sub>B</sub> and 1.30 μ<sub>B</sub>, respectively, aligning with theoretical predictions based on the Slater-Pauling rule. The elastic constants (C<sub>11</sub>, C<sub>12</sub>, and C<sub>44</sub>) satisfy the Born-Huang mechanical stability criteria. Derived elasticity parameters indicate that both materials are mechanically stable, exhibit appreciable ductility, and display low elastic anisotropy. Thermodynamic calculations show that the constant-volume heat capacities, vibrational Debye temperatures, and coefficients of thermal expansion of the alloys increase remarkably with increasing temperature. Thermoelectric calculations indicate that Co<sub>2</sub>LuZr exhibits a higher figure of merit (Z<sub>T</sub>) than Co<sub>2</sub>LuHf across the studied temperature range.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"404 ","pages":"Article 116028"},"PeriodicalIF":2.1,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144262720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Advance in antimony triselenide solar cell power conversion by dye sensitized solar cell integration 染料敏化太阳能电池集成转化三硒化锑太阳能电池的研究进展

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-06-03 DOI: 10.1016/j.ssc.2025.116025

Vikramachari Mudumala, Muni Mounika Parnapalli, Neeraja Adike, Raghavender Mitty

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