Prediction of semiconducting SiP_(2)monolayer with negative Possion’s ratio,ultrahigh carrier mobility and CO_(2)capture ability  

作　　者：Xi Fu Houyong Yang Ling Fu Chaozheng He Jinrong Huo Jiyuan Guo Liming Li 

机构地区：[1]College of Science,Hunan Universtiy of Science and Engineering,Yongzhou 425199,China [2]Institute of Environmental and Energy Catalysis,School of Materials Science and Chemical Engineering,Xi’an Technological University,Xi’an 710021,China [3]Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices,School of Materials Science and Chemical Engineering,Xi'an Technological University,Xi'an 710021,China [4]College of Resources and Environmental Engineering,Tianshui Normal University,Tianshui 741001,China [5]School of Science,Jiangsu University of Science and Technology,Zhenjiang 212003,China

出　　处：《Chinese Chemical Letters》2021年第3期1089-1094,共6页中国化学快报（英文版）

基　　金：funded by the Scientific Research Fund of Hunan Provincial Education Department of China(No.16A081);the Natural Science Foundation of China(Nos.21603109,11304128);the Henan Joint Fund of the National Natural Science Foundation of China(No.U1404216);the Science and Technology Program of Henan Department of Science and Technology,China(No.182102310609);the Construct Program of Applied Characteristic Discipline in Hunan University of Science and Engineering(Mathematics,Electronic Science and Technology)。

摘　　要：Using particle swarm optimization(PSO)methodology for crystal structure prediction,we predicted a novel two-dimensional(2 D)monolayer of silicide diphosphorus compound:SiP_(2),which exhibits good stability as examined via cohesive energy,mechanical criteria,molecular dynamics simulation and all positive phonon spectrum,respectively.The SiP_(2)monolayer is an indirect semiconductor with the band gap as 1.8484 eV(PBE)or 2.681 eV(HSE06),which makes it more advantageous for high-frequencyresponse optoelectronic materials.Moreover,the monolayer is a relatively hard auxetic material with negative Possion’s ratios,and also possesses a ultrahigh carrier mobility(1.069×10^(5)cm^(2)V^(-1)s^(-1))which is approximately four times the maximum value in phosphorene and comparable to the value of graphene and CP monolayers.Furthermore,the effects of strains on band structures and optical properties of SiP_(2)monolayer have been studied,as well as CO_(2)molecules can be strongly chemically adsorbed on the SiP_(2)monolayer.A semiconductor-to-metal transition for-9.5%strain ratio case and a huge optical absorption capacity on the order of 10^(6)cm^(-1)in visible region present.These theoretical findings endow SiP_(2)Monolayer to be a novel 2 D material holding great promises for applications in highperformance electronics,optoelectronics,mechanics and CO_(2)capturing material.

关 键 词：First-principles calculation Global optimization method Semiconducting monolayer Silicide diphosphorus compound Auxetic material CO_(2)capturing material 

分 类 号：TB34[一般工业技术—材料科学与工程]