检索结果-南通市图书馆

two-dimensional ferroelectrics from high throughput computational screening

npj Computational Materials 2023年第1期9卷 1901-1911页

作者： Mads Kruse Urko Petralanda Morten N.Gjerding Karsten W.Jacobsen Kristian S.thygesen thomas olsen CAMD Department of PhysicsTechnical University of DenmarkDK-2800 Kongens LyngbyDenmark

We report a high throughput computational search for two-dimensional ferroelectric *** starting point is 252 pyroelectric materials from the computational 2D materials database(C2DB)and from these we identify 63 *** particular we find 49 materials with in-plane polarization,8 materials with out-of-plane polarization and 6 materials with coupled in-plane and out-of-plane *** of the known 2D ferroelectrics are recovered by the screening and the far majority of the predicted ferroelectrics are known as bulk van der Waals bonded compounds,which makes them accessible by direct *** roughly 25%of the materials we find a metastable state in the non-polar structure,which may imply a first order transition to the polar ***,we list the magnetic pyroelectrics extracted from the C2DB and focus on the case of VAgP2Se6,which exhibits a three-state switchable polarization vector that is strongly coupled to the magnetic excitation spectrum.

关键词： materials polarization plane

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Shift current photovoltaic efficiency of 2D materials

引用

npj Computational Materials 2023年第1期9卷 1991-1999页

作者： Mikkel ohm Sauer Alireza taghizadeh Urko Petralanda Martin ovesen Kristian Sommer thygesen thomas olsen Horia Cornean thomas Garm Pedersen Department of Materials and Production Aalborg University9220 AalborgØstDenmark Department of Mathematical Sciences Aalborg University9220 AalborgØstDenmark Center for Nanostructured Graphene(CNG) 9220 AalborgØstDenmark Computational Atomic-scale Materials Design(CAMD) Department of PhysicsTechnical University of Denmark2800 Kgs.LyngbyDenmark Department of Physics University of the Basque Country(UPV/EHU)Apartado 644Bilbao 48080Spain Center for Nanostructured Graphene(CNG) 2800 Kgs.LyngbyDenmark

Shift current photovoltaic devices are potential candidates for future cheap,sustainable,and efficient electricity *** the present work,we calculate the solar-generated shift current and efficiencies in 326 different 2D materials obtained from the computational database *** apply,as metrics,the efficiencies of monolayer and multilayer *** monolayer efficiencies are generally found to be low,while the multilayer efficiencies of infinite stacks show great ***,the out-of-plane shift current response is considered,and material candidates for efficient out-of-plane shift current devices are *** the screened materials,MXY Janus and MX_(2) transition metal dichalchogenides(tMDs)constitute a prominent subset,with chromium based MXY Janus tMDs holding particular ***,in order to explain the band gap dependence of the PV efficiency,a simple gapped graphene model with a variable band gap is established and related to the calculated efficiencies.

关键词： Shift database multilayer

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：