[1]廖建文,杨传路.BeCN2及其掺杂物Ce@BeCN2的光学性质研究[J].江西师范大学学报(自然科学版),2016,40(06):623-626.
 LIAO Jianwen,YANG Chuanlu.A Study on Optical Properties of BeCN2and Ce@BeCN2[J].,2016,40(06):623-626.
点击复制

BeCN2及其掺杂物Ce@BeCN2的光学性质研究()
分享到:

《江西师范大学学报》(自然科学版)[ISSN:1006-6977/CN:61-1281/TN]

卷:
40
期数:
2016年06期
页码:
623-626
栏目:
出版日期:
2016-12-01

文章信息/Info

Title:
A Study on Optical Properties of BeCN2and Ce@BeCN2
作者:
廖建文杨传路
1.宜宾职业技术学院,四川 宜宾 644003; 2.鲁东大学物理与光电工程学院,山东 烟台 264025
Author(s):
LIAO JianwenYANG Chuanlu
1.Yibin Vocational and Technical College,Yibin Sichuan 644003,China; 2.School of Physics and Optoelectronic Engineering,Ludong University,Yantai Shandong 264025,China
关键词:
超硬材料 光学性质 掺杂 紫外防护
Keywords:
ultrahard materials optical properties dope ultraviolet protectio
分类号:
O 472.3
摘要:
采用第一性原理计算研究了超硬材料BeCN2的光学性质及Ce掺杂引起它的光学性质变化.结果表明:BeCN2在可见光区域无明显吸收,折射率稳定在2.0左右,掺杂Ce后在可见光和紫外光区都有较强吸收,但反射较弱.二者可分别用作透明器件或紫外线防护等不同领域的光学材料.通过电子结构特征分析说明了Ce掺杂引起光学性质变化的机理.
Abstract:
The optical properties of ultra-hard materials BeCN2and its change resulted by the doped Ce have been investigated with the first principles method.The calculational results show that BeCN2has no absorption but has an almost stable refractive index in the visible-light range.The BeCN2doped with Ce shows strong absorption but weak reflection in all the visible and ultraviolet light range,implicating that they could be used as materials of transparent device or protection against ultraviolet light,respectively.Moreover,the mechanism of the change of the optical properties resulted from the doped Ce is explored by the electronic properties.

参考文献/References:

[1] Occelli F,Farber D L,Toullec R L.Properties of diamond under hydrostatic pressures up to 140 GPa [J].Nature Material,2003,2(3):151-154.
[2] Zheng Jincheng.Superhard hexagonal transition metal and its carbide and nitride:Os,OsC,and OsN [J].Physical Review B Condensed Matter,2005,72(5):2105.
[3] Solozhenko V L,Andrault D,Fiquet G,et al.Synthesis of superhard cubic BC2N [J].Applied Physics Letters,2001,78(10):1385-1387.
[4] He Duanwei,Zhao Yusheng,Daemen L,et al.Boron suboxide:as hard as cubic boron nitride [J].Applied Physics Letters,2002,81(4):643-645.
[5] Solozhenko V L,Kurakevych O O,Andrault D,et al.Ultimate metastable solubility of boron in diamond:synthesis of superhard diamondlike BC5[J].Physical Review Letters,2009,102(1):5506.
[6] Kaner R B,Gilman J J,Tolbert S H.Designing superhard materials [J].Science,2005,308:1268.
[7] Gou Huiyang,Hou L,Zhang Jingwu,et al.Cubic γ-Be3N2:a superhard semiconductor predicted from first principles [J].Appl Phys Lett,2007,90:191905.
[8] He Jinliang,Tian Yongjun,Yu Dongli,et al.Orthorhombic B2CN crystal synthesized by high pressure and temperature [J].Chemical Physics Letters,2001,340(5):431-436.
[9] Guo Xiaojiang,Liu Zhongyuan,Luo Xiaoguang,et al.Theoretical hardness of the cubic BC2N [J].Diamond & Related Materials,2007,16(3):526-530.
[10] Oganov A R,Glass C W.Crystal structure prediction using ab initio evolutionary techniques:principles and applications [J].Journal of Chemical Physics,2006,124(24):244704.
[11] Oganov A R,Lyakhov A O,Valle M.How evolutionary crystal structure prediction works and why [J].Accounts of Chemical Research,2011,44(3):227-237.
[12] Lyakhov A O,Oganov A R,Stokes H T,et al.New developments in evolutionary structure prediction algorithm USPEX [J].Computer Physics Communications,2012,184(4):1172-1182.
[13] Wang Yanchao,Lu Jian,Zhu Li,et al.CALYPSO:A method for crystal structure prediction [J].Computer Physics Communications,2012,183(10):2063-2070.
[14] Eckerlin P.Zur Kenntnis des systems Be3N2-Si3N4,IVdie Kristallstruktur von BeSiN2[J].Zeitschrift Für Anorganische Chemie,1967,353(5/6):225-235.
[15] Liang Zhenhua,Li Jun,Gui Liucheng,et al.The role of MgSiN2during the sintering process of silicon nitride ceramic [J].Ceramics International,2013,39(4):3817-3822.
[16] Groen W A,Kraan M J,de With G.Preparation,microstructure and properties of MgSiN2ceramics [J].Journal of the European Ceramic Society,1993,12(5):413-420.
[17] Yan Haiyan,Wei Qun,Chang Shaomei,et al.Ab initio study of ultra-incompressible ternary BeCN2polymorph [J].Journal of Physics & Chemistry of Solids,2011,72(6):667-672.
[18] Clark S J,Segall M D,Pickard C J,et al.First principles methods using CASTEP [J].Zeitschrift Für Kristallographie,2005,220:567.

备注/Memo

备注/Memo:
收稿日期:2016-03-09基金项目:国家自然科学基金(11574125,11374132)资助项目.通信作者:杨传路(1965-),男,四川泸县人,教授,博士,博士生导师,主要从事分子结构和光谱、反应势能函数和动力学计算、分子模拟与分子设计等方面的研究.
更新日期/Last Update: 1900-01-01