Theoretical Perspective of the Lone Pair Activity Influencing on Band Gap and SHG Response of Lead Borates
Metal lone pairs plays an important role in determining the SHG enhancement and bandgap red shift.In this work,the electronic structures and optical properties of a class of the lead borates Pb2B5O9Cl,BaPb”B5O9(OH)”·H2O,and Ba2Pb(B3O6)2 have been investigated to uncover the influence of lead atom on the band gap and SHG response.It is found that BaPb”B5O9(OH)”·H2O,Ba2Pb(B3O6)2 have little bandgap redshift due to their weak distortion and stereochemical active.The intensity of lead lone pair stereochemical activity play an important role in determining reduction of the band-gap.
Danni Li Qun Jing Chen Lei Shilie Pan Bingbing Zhang Zhihua Yang
Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica
国内会议
大连
英文
965-971
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）