半导体光电材料B_(2)S_(3)在离子电池中的应用性质研究  

Research on application properties of semiconductor optoelectronic material B_(2)S_(3) in ion battery

作　　者：依力亚斯·阿不都尔依木 陈长城 高林淞 云雄飞 芦鹏飞[2] ABDURYIM Elyas;CHEN Changcheng;GAO Linsong;YUN Xiongfei;LU Pengfei(Department of Physics,School of Science,Xi’an University of Architecture and Technology,Xi’an 710055,China;School of Integrated Circuits,Beijing University of Posts and Telecommunications,Beijing 100876,China)

机构地区：[1]西安建筑科技大学理学院物理系,西安710055 [2]北京邮电大学集成电路学院,北京100876

出　　处：《激光技术》2024年第6期884-890,共7页Laser Technology

基　　金：陕西省自然科学基金资助项目(2021JM-371);西安市科技计划高校人才服务企业基金资助项目(23GXFW0043)。

摘　　要：为了满足新型可再生能源技术对电极材料具有合适的结构、电子和机械性能的要求,采用第一性原理,计算研究了具有动态、机械和热稳定性B_(2)S_(3)半导体光电材料的电化学性能及其潜在应用。结果表明,作为阳极材料,B_(2)S_(3)单层具有合适的存储容量(Li:227.2 mAh/g;Na:340.8 mAh/g)、超低扩散势垒(Li:0.23 eV;Na:0.14 eV)和低平均开路电压(Li:0.515 eV;Na:0.162 eV),在充放电过程中具有相对较小的晶格变化(Li:2.5%;Na:2.1%);在不同浓度的锂/钠离子吸附下,B_(2)S_(3)单层的金属特性保持不变,具有良好的导电性和电池运行稳定性,表明B_(2)S_(3)半导体光电材料是一种有吸引力的锂/钠离子电池阳极候选材料。B_(2)S_(3)单层的优异特性可促使进一步探索其作为锂/钠离子电池阳极材料的应用。In order to meet the requirements of new renewable energy technologies for electrode materials with appropriate structural,electronic,and mechanical properties,first principles calculations were used to study the electrochemical properties and potential applications of B_(2)S_(3) semiconductor optoelectronic materials with dynamic,mechanical,and thermal stability.The research results indicate that as an anode material,B_(2)S_(3) monolayer has suitable storage capacity(Li:227.2 mAh/g;Na:340.8 mAh/g),ultra-low diffusion barrier(Li:0.23 eV;Na:0.14 eV),and low average open circuit voltage(Li:0.515 eV;Na:0.162 eV).It has relatively small lattice changes(Li:2.5%;Na:2.1%)during charge and discharge processes.Under different concentrations of lithium/sodium ion adsorption,the metal properties of B_(2)S_(3) monolayer remain unchanged,exhibiting good conductivity and battery stability.This study indicates that B_(2)S_(3) semiconductor optoelectronic material is an attractive anode candidate material for lithium/sodium ion batteries.The excellent properties of B_(2)S_(3) monolayer can further explore its application as an anode material for lithium/sodium ion batteries.

关 键 词：材料 锂/钠离子电池 第一性原理 B_(2)S_(3) 

分 类 号：O469[理学—凝聚态物理]