Pub Date : 2023-05-12DOI: 10.1142/s1793604723510086
N. R. Abdullah, B. Abdullah, Y. H. Azeez, V. Gudmundsson
The electronic, the thermal, and the optical properties of hexagonal MgX monolayers (where X=C, N, and O) are investigated via first principles studies. Ab-initio molecular dynamic, AIMD, simulations using NVT ensembles are performed to check the thermodynamic stability of the monolayers. We find that an MgO monolayer has semiconductor properties with a good thermodynamic stability, while the MgC and the MgN monolayers have metallic characters. The calculated phonon band structures of all the three considered monolayers shows no imaginary nonphysical frequencies, thus indicating that they all have excellent dynamic stability. The MgO monolayer has a larger heat capacity then the MgC and the MgN monolayers. The metallic monolayers demonstrate optical response in the IR as a consequence of the metal properties, whereas the semiconducting MgO monolayer demonstrates an active optical response in the near-UV region. The optical response in the near-UV is beneficial for nanoelectronics and photoelectric applications. A semiconducting monolayer is a great choice for thermal management applications since its thermal properties are more attractive than those of the metallic monolayer in terms of heat capacity, which is related to the change in the internal energy of the system.
{"title":"Exploring electronic, optical, and phononic properties of MgX (X = C, N, and O) monolayers using first principle calculations","authors":"N. R. Abdullah, B. Abdullah, Y. H. Azeez, V. Gudmundsson","doi":"10.1142/s1793604723510086","DOIUrl":"https://doi.org/10.1142/s1793604723510086","url":null,"abstract":"The electronic, the thermal, and the optical properties of hexagonal MgX monolayers (where X=C, N, and O) are investigated via first principles studies. Ab-initio molecular dynamic, AIMD, simulations using NVT ensembles are performed to check the thermodynamic stability of the monolayers. We find that an MgO monolayer has semiconductor properties with a good thermodynamic stability, while the MgC and the MgN monolayers have metallic characters. The calculated phonon band structures of all the three considered monolayers shows no imaginary nonphysical frequencies, thus indicating that they all have excellent dynamic stability. The MgO monolayer has a larger heat capacity then the MgC and the MgN monolayers. The metallic monolayers demonstrate optical response in the IR as a consequence of the metal properties, whereas the semiconducting MgO monolayer demonstrates an active optical response in the near-UV region. The optical response in the near-UV is beneficial for nanoelectronics and photoelectric applications. A semiconducting monolayer is a great choice for thermal management applications since its thermal properties are more attractive than those of the metallic monolayer in terms of heat capacity, which is related to the change in the internal energy of the system.","PeriodicalId":12701,"journal":{"name":"Functional Materials Letters","volume":"12 1","pages":""},"PeriodicalIF":1.3,"publicationDate":"2023-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84427507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-05-05DOI: 10.1142/s1793604723510074
Weixing Qian, H. Liang, Xuhang Zhu, Jihai Cheng
{"title":"The Effect of Y, Er co-doped on the sintering and electrical properties of Mo0.05Bi1.95O3 electrolyte materials for solid oxide fuel cells","authors":"Weixing Qian, H. Liang, Xuhang Zhu, Jihai Cheng","doi":"10.1142/s1793604723510074","DOIUrl":"https://doi.org/10.1142/s1793604723510074","url":null,"abstract":"","PeriodicalId":12701,"journal":{"name":"Functional Materials Letters","volume":"69 1","pages":""},"PeriodicalIF":1.3,"publicationDate":"2023-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83160344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-04-21DOI: 10.1142/s1793604723500145
T. Nazarenus, J. Schneider, Lukas Hennerici, R. Moos, J. Kita
{"title":"Energy estimation of the post-treatment process for powder aerosol deposited solid electrolyte films","authors":"T. Nazarenus, J. Schneider, Lukas Hennerici, R. Moos, J. Kita","doi":"10.1142/s1793604723500145","DOIUrl":"https://doi.org/10.1142/s1793604723500145","url":null,"abstract":"","PeriodicalId":12701,"journal":{"name":"Functional Materials Letters","volume":"14 1","pages":""},"PeriodicalIF":1.3,"publicationDate":"2023-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82851461","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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