【摘 要】
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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
【机 构】
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Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
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.
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