摘要
红外光探测是现代技术发展的重要基础,在军事、医疗、汽车、安防等领域均有重要应用。理想的红外光探测材料具有优异的电子结构和光学性质,可以在整个红外区产生红外光响应信号。本文采用第一性原理计算方法,研究了三元硒化物ABSe_(2)(A=Li、Na、K、Rb、Ag、Cu,B=Sb、Bi、Ga、In、Y、La)的6种空间群共216种结构的热力学性质、电子结构和光学性质。对216种结构进行了高通量筛选,筛选出了分解焓大于0、光学带隙在0~0.6 eV、光吸收大于1×10^(5)cm^(-1),且光生载流子的迁移速率达到要求(载流子的有效质量小于1m_(0))的化合物。高通量计算和筛选的结果表明,3种三元硒化物NaBiSe_(2)(I41/amd)、LiSbSe_(2)(C2/c)和LiSbSe_(2)(C2/m)具有优异的热稳定性、合适的带隙(光学带隙分别是0.41eV、0.58eV、0.14eV)、较高的光吸收性质以及较好的载流子迁移率,是很有研发潜力的红外光探测材料。
Infrared detection was an important foundation for the development of modern technology,and had important applications in military,medical,automobile,security and other fields.The ideal infrared detection material had excellent electronic structure and optical properties,and could generate infrared response signals in the whole infrared region.The development and exploration of infrared detection materials had a long history.Although good progress had been made,it was still needed to continue to explore excellent infrared detection materials.In this paper,the electronic structures and optical properties of 216 structures in 6 space groups of ternary selenide of ABSe_(2)(A=Li,Na,K,Rb,Ag,Cu;B=Sb,Bi,Ga,In,Y,La)were studied.The compounds with decomposition enthalpy>0,optical band gap of 0~0.6eV,light absorption>1×10^(5)/cm and photogenerated carrier migration rate met the requirements(carrier effective mass was less than 1m_(0))were screened by high throughput screening of 216 structures.The results of Qualcomm calculation and screening showed that three ternary selenides NaBiSe_(2)(I41/amd),LiSbSe_(2)(C2/c)and LiSbSe_(2)(C2/m)had excellent thermal stability,suitable band gap,high light absorption capacity and high photo-induced carrier migration rate,which met the requirements,and were promising infrared detection materials.
作者
王正锐
滕洪阳
杨竞秀
WANG Zhengrui;TENG Hongyang;YANG Jingxiu(Key Laboratory for Comprehensive Energy Saving of Cold Regions Architecture of Ministry of Education,Jilin Jianzhu University,Changchun 130118,China)
出处
《化工技术与开发》
CAS
2024年第8期1-6,共6页
Technology & Development of Chemical Industry
基金
国家自然科学基金项目(12104181)。
关键词
第一性原理
高通量筛选
红外光探测
first principles
high-throughput screening
infrared detection
