Journal of Physics: Materials最新文献_第7页

Tilt-induced charge localisation in phosphide antiperovskite photovoltaics 磷化反iperovskite 光伏中倾斜诱导的电荷定位

Journal of Physics: Materials Pub Date : 2023-12-04 DOI: 10.1088/2515-7639/ad0f2f

Ruiqi Wu, Alex M Ganose

{"title":"Tilt-induced charge localisation in phosphide antiperovskite photovoltaics","authors":"Ruiqi Wu, Alex M Ganose","doi":"10.1088/2515-7639/ad0f2f","DOIUrl":"https://doi.org/10.1088/2515-7639/ad0f2f","url":null,"abstract":"Antiperovskites are a rich family of compounds with applications in battery cathodes, superconductors, solid-state lighting, and catalysis. Recently, a novel series of antimonide phosphide antiperovskites (<italic toggle=\"yes\">A</italic>\u0000<sub>3</sub>SbP, where <italic toggle=\"yes\">A</italic> = Ca, Sr Ba) were proposed as candidate photovoltaic absorbers due to their ideal band gaps, small effective masses and strong optical absorption. In this work, we explore this series of compounds in more detail using relativistic hybrid density functional theory. We reveal that the proposed cubic structures are dynamically unstable and instead identify a tilted orthorhombic <italic toggle=\"yes\">Pnma</italic> phase as the ground state. Tilting is shown to induce charge localisation that widens the band gap and increases the effective masses. Despite this, we demonstrate that the predicted maximum photovoltaic efficiencies remain high (24%–31% for 200 nm thin films) by bringing the band gaps into the ideal range for a solar absorber. Finally, we assess the band alignment of the series and suggest hole and electron contact materials for efficient photovoltaic devices.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138693333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Generating smooth potential landscapes with thermal scanning-probe lithography 利用热扫描探针光刻技术生成平滑的电位图形

Journal of Physics: Materials Pub Date : 2023-11-30 DOI: 10.1088/2515-7639/ad0f31

Nolan Lassaline

引用次数: 0

Sequential deposition of FeNC–Cu tandem CO2 reduction electrocatalysts towards the low overpotential production of C2+ alcohols 顺序沉积 FeNC-Cu 串联二氧化碳还原电催化剂以实现低过电位生产 C2+ 醇

Journal of Physics: Materials Pub Date : 2023-11-23 DOI: 10.1088/2515-7639/ad0d7c

Nattaphon Hongrutai, Saurav Ch Sarma, Yuxiang Zhou, Simon Kellner, Angus Pedersen, Kari Adourian, Helen Tyrrell, Mary P Ryan, Joongjai Panpranot, Jesús Barrio

引用次数: 0

Theoretically predicting the solubility of polydisperse polymers using Flory–Huggins theory 利用 Flory-Huggins 理论从理论上预测多分散聚合物的溶解度

Journal of Physics: Materials Pub Date : 2023-11-16 DOI: 10.1088/2515-7639/ad08d1

Stijn H M van Leuken, Rolf A T M van Benthem, Remco Tuinier, Mark Vis

{"title":"Theoretically predicting the solubility of polydisperse polymers using Flory–Huggins theory","authors":"Stijn H M van Leuken, Rolf A T M van Benthem, Remco Tuinier, Mark Vis","doi":"10.1088/2515-7639/ad08d1","DOIUrl":"https://doi.org/10.1088/2515-7639/ad08d1","url":null,"abstract":"Polydispersity affects physical properties of polymeric materials, such as solubility in solvents. Most biobased, synthetic, recycled, mixed, copolymerized, and self-assembled polymers vary in size and chemical structure. Using solvent fractionation, this variety in molecular features can be reduced and a selection of the sizes and molecular features of the polymers can be made. The significant chemical and physical dispersity of these polymers, however, complicates theoretical solubility predictions. A theoretical description of the fractionation process can guide experiments and material design. During solvent fractioning of polymers, a part of the polydisperse distribution of the polymers dissolves. To describe this process, this paper presents a theoretical tool using Flory–Huggins theory combined with molecular mass distributions and distributions in the number of functional groups. This paper quantifies how chemical and physical polydispersity of polymers affects their solubility. Comparison of theoretical predictions with experimental measurements of lignin in a mixture of solvents shows that multiple molecular features can be described well using a single set of parameters, giving a tool to theoretically predict the selective solubility of polymers.","PeriodicalId":501825,"journal":{"name":"Journal of Physics: Materials","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138693336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0