金刚石晶体能带计算与光谱分析  

Band calculation and spectral analysis of diamond crystal

作　　者：李海东 申玉[1,2] 温雅 张申金[1,2] 宗楠[1,2] 薄勇[1,2] 彭钦军[1,2] LI Haidong;SHEN Yu;WEN Ya;ZHANG Shenjin;ZONG Nan;BO Yong;PENG Qinjun(Key Laboratory of Functional Crystals and Laser Technology,Technical Institute of Physics and Chemistry,Chinese Academy of Sciences,Beijing 100190,China;Key Laboratory of Solid State Laser,Technical Institute of Physics and Chemistry,Chinese Academy of Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing 100049,China;Institute of Optical Physics and Engineering Technology,Qilu Zhongke,Jinan 250000,China)

机构地区：[1]中国科学院理化技术研究所功能晶体与激光技术重点实验室,北京100190 [2]中国科学院理化技术研究所固体激光重点实验室,北京100190 [3]中国科学院大学,北京100049 [4]齐鲁中科光物理与工程技术研究院,山东济南250000

出　　处：《量子电子学报》2023年第6期899-916,共18页Chinese Journal of Quantum Electronics

基　　金：国家自然科学基金(11504389);中国科学院功能晶体与激光技术重点实验室自主部署项目。

摘　　要：金刚石具有高热导率、宽光谱透过范围、大拉曼增益系数和大拉曼频移等优点,已成为拓展波长范围、获得高功率高光束质量新波长的重要拉曼介质。利用第一性原理对金刚石晶格参数、能带结构、态密度、声子谱等进行了计算,系统分析了结构特征、频谱、能带间隙及电子分布特性。在此基础上,考虑了金刚石的电子运动态以及电场方向对金刚石能带间隙的影响,发现金刚石在<100>晶向最易受电场影响,在<111>晶向最稳定。给出了金刚石晶体的全部本征振动模式和相应频率,分析结果表明泵浦光沿着<110>晶向入射、并沿着<111>晶向偏振时拉曼增益最大。同时讨论了光谱区域内多声子吸收机理,为金刚石拉曼激光效率提升以及波长拓展提供了理论依据。Diamond has the advantages of high thermal conductivity,wide spectral transmission range,large Raman gain coefficient and large Raman frequency shift.Therefore,it has become an important Raman medium to expand the wavelength range and obtain new wavelengths with high power and high beam quality.Based on the first principle,the lattice parameters,band structure,density of states and phonon spectrum of diamond are calculated comprehensively in this work,and the structural characteristics,spectrum,band gap,and electron distribution characteristics of diamond are systematically analyzed.Furthermore,the electron motion state of diamond and the effects of the polarization direction of electric field on the band gap of diamond are analyzed.It is found that the crystal direction of diamond most easily affected by electric field is<100>and the best stability is<111>.All intrinsic vibration modes and the corresponding frequencies are obtained,which shows that the Raman gain of diamond is the largest when the pump light is propagated along with the<110>and polarized along the<111>.The multiphonon absorption mechanism in the spectral region is also discussed.The work provides a theoretical basis for the improvement of Raman laser efficiency and wavelength expansion of diamond.

关 键 词：非线性光学 光谱分析 能带计算 第一性原理 金刚石晶体 

分 类 号：O734[理学—晶体学]