Shift current photovoltaic efficiency of 2D materials

作     者：Mikkel Ohm Sauer Alireza Taghizadeh Urko Petralanda Martin Ovesen Kristian Sommer Thygesen Thomas Olsen Horia Cornean Thomas Garm Pedersen 

作者机构：Department of Materials and ProductionAalborg University9220 AalborgØstDenmark Department of Mathematical SciencesAalborg 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 PhysicsUniversity of the Basque Country(UPV/EHU)Apartado 644Bilbao 48080Spain Center for Nanostructured Graphene(CNG)2800 Kgs.LyngbyDenmark 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2023年第9卷第1期

页      面：1991-1999页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：M.O.S.,A.T.,K.S.T.,and T.G.P.are supported by the CNG center under the Danish National Research Foundation,project DNRF103 U.P.acknowledges funding from the European Union’s Next Generation EU plan through the María Zambrano programme(MAZAM21/19) T.O.is supported by the Villum foundation,Grant No.00028145 K.S.T.acknowledge funding from the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation program Grant No.773122(LIMA)and Grant agreement No.951786(NOMAD CoE) K.S.T.is a Villum Investigator supported by the Villum foundation(Grant No.37789) 

主　　题：Shift database multilayer 

摘      要：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.