Alkali-metal(Li, Na, and K)-adsorbed MoSi_(2)N_(4) monolayer: an investigation of its outstanding electronic, optical, and photocatalytic properties  

作　　者：Zhiyuan Sun Jing Xu Nsajigwa Mwankemwa Wenxing Yang Xianwen Wu Zao Yi Shanjun Chen Weibin Zhang 

机构地区：[1]School of Physics and Optoelectronic Engineering,Yangtze University,Jingzhou 434023,China [2]School of Chemistry and Chemical Engineering,Jishou University,Jishou 416000,China [3]Joint Laboratory for Extreme Conditions Matter Properties,Southwest University of Science and Technology,Mianyang 621010,China

出　　处：《Communications in Theoretical Physics》2022年第1期96-104,共9页理论物理通讯（英文版）

基　　金：This research was supported by the National Natural Science Foundation of China(Grant No.11774054,12075036);the talents and high-level paper cultivation plan from the School of Optoelectronic Engineering,Yangtze University.

摘　　要：Single-layer MoSi_(2)N_(4),a high-quality two-dimensional material,has recently been fabricated by chemical vapor deposition.Motivated by this latest experimental work,herein,we apply first principles calculations to investigate the electronic,optical,and photocatalytic properties of alkali-metal(Li,Na,and K)-adsorbed MoSi_(2)N_(4) monolayer.The electronic structure analysis shows that pristine MoSi_(2)N_(4) monolayer exhibits an indirect bandgap(E_(g)=1.89 eV).By contrast,the bandgaps of one Li-,Na-,and K-adsorbed MoSi_(2)N_(4) monolayer are 1.73 eV,1.61 eV,and 1.75 eV,respectively.Moreover,the work function of MoSi_(2)N_(4) monolayer(4.80 eV)is significantly reduced after the adsorption of alkali metal atoms.The work functions of one Li-,Na-,and K-adsorbed MoSi_(2)N_(4) monolayer are 1.50 eV,1.43 eV,and 2.03 eV,respectively.Then,optical investigations indicate that alkali metal adsorption processes substantially increase the visible light absorption range and coefficient of MoSi_(2)N_(4) monolayer.Furthermore,based on redox potential variations after alkali metals are adsorbed,Li-and Na-adsorbed MoSi_(2)N_(4) monolayers are more suitable for the water splitting photocatalytic process,and the Li-adsorbed case shows the highest potential application for CO_(2) reduction.In conclusion,alkali-metal-adsorbed MoSi_(2)N_(4) monolayer exhibits promising applications as novel optoelectronic devices and photocatalytic materials due to its unique physical and chemical properties.

关 键 词：MoSi_(2)N_(4) FIRST-PRINCIPLES alkali metal adsorbed electronic structure optical properties photocatalysis 

分 类 号：TQ136.12[化学工程—无机化工]