金刚石晶体能带计算与光谱分析

doi:10.3969/j.issn.1007-5461.2023.06.010

量子电子学报 ›› 2023, Vol. 40 ›› Issue (6): 899-916.doi: 10.3969/j.issn.1007-5461.2023.06.010

金刚石晶体能带计算与光谱分析

李海东 1,2,3, 申玉 1,2*, 温雅 4, 张申金 1,2*, 宗楠 1,2, 薄勇 1,2, 彭钦军 1,2

( 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 )

收稿日期:2022-01-04 修回日期:2022-02-23 出版日期:2023-11-28 发布日期:2023-11-28
通讯作者: E-mail: shenyu@mail.ipc.ac.cn; zhangshenjin@mail.ipc.ac.cn E-mail:E-mail: shenyu@mail.ipc.ac.cn; zhangshenjin@mail.ipc.ac.cn
作者简介:李海东 ( 1997 - ), 河南商丘人, 研究生, 主要从事金刚石拉曼激光、变频等方面的研究。E-mail: lihaidong20@mails.ucas.ac.cn
基金资助:
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

Band calculation and spectral analysis of diamond crystal

LI Haidong1,2,3 , SHEN Yu1,2*, WEN Ya4 , ZHANG Shenjin1,2*, ZONG Nan1,2 , BO Yong1,2 , PENG Qinjun1,2

( 1 Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China; 2 Key Laboratory of Solid State Laser, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China; 3 University of Chinese Academy of Sciences, Beijing 100049, China; 4 Institute of Optical Physics and Engineering Technology, Qilu Zhongke, Jinan 250000, China )

Received:2022-01-04 Revised:2022-02-23 Published:2023-11-28 Online:2023-11-28

摘要/Abstract

摘要： 金刚石具有高的热导率、宽的光谱透过范围、大的拉曼增益系数和大拉曼频移等优势，已成为拓展波长、获得高功率高光束质量新波长的重要拉曼介质。我们利用第一性原理对金刚石晶体晶格参数、能带结构、态密度、声子谱等进行了完整的计算，系统地分析了结构特征、频谱、能带间隙及电子分布特性。在此基础上，进行了金刚石晶体光谱分析，考虑了电子运动态及电场方向对于能带间隙的影响。金刚石晶体在<1 0 0>晶向上最易受电场影响，在<1 1 1>晶向上最稳定。给出了全部本征振动模式和相应的频率，结果表明泵浦光沿着<1 1 0>晶向入射、并沿着<1 1 1>晶向偏振时拉曼增益最大。同时我们也讨论了光谱区域内多声子吸收机理，可为金刚石拉曼激光效率提升、波长拓展提供理论依据。

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

Abstract: 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 < 1 0 0 > and the best stability is < 1 1 1>. 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 < 1 1 0 > and polarized along the < 1 1 1 >. 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.

Key words: nonlinear optics, spectral analysis, calculation of crystal band, first principles, diamond crystal

中图分类号:

O734

李海东 , 申玉 , 温雅 , 张申金 , 宗楠 , 薄勇 , 彭钦军 , . 金刚石晶体能带计算与光谱分析[J]. 量子电子学报, 2023, 40(6): 899-916.

LI Haidong, , SHEN Yu, WEN Ya , ZHANG Shenjin, ZONG Nan, , BO Yong, , PENG Qinjun, . Band calculation and spectral analysis of diamond crystal[J]. Chinese Journal of Quantum Electronics, 2023, 40(6): 899-916.

参考文献

[1] WILLIAMS R J, NOLD J, STRECKER M, et al. Efficient Raman frequency conversion of high-power fiber lasers in diamond [J]. Laser Photonics Reviews, 2015, 9(4): 405-11.
[2] PASHININ V P, RALCHENKO V G, BOLSHAKOV A P, et al. External-cavity diamond Raman laser performance at 1240 nm and 1485 nm wavelengths with high pulse energy [J]. Laser Physics Letters, 2016, 13(6): 065001:1-4.
[3] FRIEL I, GEOGHEGAN S L, TWITCHEN D J, et al. Development of high quality single crystal diamond for novel laser applications; proceedings of the Optics and Photonics for Counterterrorism and Crime Fighting VI and Optical Materials in Defence Systems Technology VII, Toulouse, France, F September 20—23，2010, 2010 [C]. International Society for Optics and Photonics, 2010.
[4] BALMER R S, BRANDON J R, CLEWES S L, et al. Chemical vapour deposition synthetic diamond: materials, technology and applications [J]. Journal of Physics: Condensed Matter, 2009, 21(36): 364221:1-23.
[5] SAVITSKI V G, REILLY S, KEMP A J. Steady-State Raman Gain in Diamond as a Function of Pump Wavelength [J]. IEEE Journal of Quantum Electronics, 2013, 49(2): 218-23.
[6] SABELLA A, PIPER J A, MILDREN R P. 1240 nm diamond Raman laser operating near the quantum limit [J]. Optics Letters, 2010, 35(23): 3874-6.
[7] MARTINEAU P M, GAUKROGER M P, GUY K B, et al. High crystalline quality single crystal chemical vapour deposition diamond [J]. Journal of Physics: Condensed Matter, 2009, 21(36): 364205:1-8.
[8] SABELLA A, PIPER J A, MILDREN R P. Diamond Raman laser with continuously tunable output from 3.38 to 3.80 mu m [J]. Optics Letters, 2014, 39(13): 4037-40.
[9] DEMETRIOU G, KEMP A J, SAVITSKI V. 100 kW peak power external cavity diamond Raman laser at 2.52 mu m [J]. Optics Express, 2019, 27(7): 10296-303.
[10] WILLIAMS R J, SPENCE D J, LUX O, et al. High-power continuous-wave Raman frequency conversion from 1.06 mu m to 1.49 mu m in diamond [J]. Optics Express, 2017, 25(2): 749-57.
[11] HEINZIG M, WALBAUM T, WILLIAMS R J, et al. High-power single-pass pumped diamond Raman Laser; proceedings of the Conference on Lasers and Electro-Optics Europe / European Quantum Electronics Conference (CLEO/Europe-EQEC), Munich, Germany, F June 25—29，2017, 2017 [C]. 2017.
[12] LIN H Y, HUANG X H, SUN D, et al. Passively Q-switched multi-wavelength Nd:YVO4 self-Raman laser [J]. Journal of Modern Optics, 2016, 63(21): 2235-7.
[13] KAMINSKII A A, UEDA K, EICHLER H J, et al. Tetragonal vanadates YVO4 and GdVO4 - new efficient chi((3))-materials for Raman lasers [J]. Optics Communications, 2001, 194(1-3): 201-6.
[14] CERNY P, ZVEREV P G, JELINKOVA H, et al. Efficient Raman shifting of picosecond pulses using BaWO4 crystal [J]. Optics Communications, 2000, 177(1-6): 397-404.
[15] FINDEISEN J, EICHLER H J, PEUSER P, et al. Diode-pumped Ba(NO3)(2) and NaBrO3 Raman lasers [J]. Applied Physics B, 2000, 70(2): 159-62.
[16] MOCHALOV I V. Laser and nonlinear properties of the potassium gadolinium tungstate laser crystal KGd(WO4)(2):Nd3+-(KGW:Nd) [J]. Optical Engineering, 1997, 36(6): 1660-9.
[17] BASIEV T T, SOBOL A A, ZVEREV P G, et al. Raman spectroscopy of crystals for stimulated Raman scattering [J]. Optical Materials, 1999, 11(4): 307-14.
[18] ANTIPOV S, SABELLA A, WILLIAMS R J, et al. 1.2 kW quasi-steady-state diamond Raman laser pumped by an M-2=15 beam [J]. Optics Letters, 2019, 44(10): 2506-9.
[19] SHAO Z H, LI X X, SHEN Y J, et al. Wavelength-tunable diamond Raman laser at similar to 2.5 mu m [J]. Laser Physics Letters, 2021, 18(7): 075001:1-5.
[20] DEAN P J, LIGHTOWLERS E C, WIGHT D R. Intrinsic and extrinsic recombination radiation from natural and synthetic aluminum-doped diamond [J]. Physical Review, 1965, 140(1A): A352-68.
[21] MEHL M J, PICKETT W E. Zone-center Raman active modes in cubic and hexagonal diamond; proceedings of the Proceedings of the SPIE - The International Society for Optical Engineering, Los Angeles,USA, F January 17-19，1989, 1989 [C]. 1989.
[22] KLEIN C A, HARTNETT T M, ROBINSON C J. Critical-point phonon frequencies of diamond [J]. Physical Review B, 1992, 45(22): 12854-63.
[23] VOGELGESANG R, ALVARENGA A D, KIM H, et al. Multiphonon Raman and infrared spectra of isotopically controlled diamond [J]. Physical Review B, 1998, 58(9): 5408-16.
[24] WU B R, XU J. Total energy calculations of the lattice properties of cubic and hexagonal diamond [J]. Physical Review B, 1998, 57(21): 13355-8.
[25] WU B R. Structural and vibrational properties of the 6H diamond: First-principles study [J]. Diamond & Related Materials, 2007, 16(1): 21-8.
[26] FU Z J, JI G F, CHEN X R, et al. First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond [J]. Communications in Theoretical Physics, 2009, 51(6): 1129-34.
[27] HUANG E P, HUANG E, YU S C, et al. High-temperature and pressure Raman spectroscopy of diamond [J]. Materials Letters, 2010, 64(5): 580-2.
[28] GAO S P. Band gaps and dielectric functions of cubic and hexagonal diamond polytypes calculated by many-body perturbation theory [J]. Physica Status Solidi B, 2015, 252(1): 235-42.
[29] YUE S Y, QIN G Z, ZHANG X L, et al. Thermal transport in novel carbon allotropes with sp(2) or sp(3) hybridization: An ab initio study [J]. Physical Review B, 2017, 95(8): 085207:1-11.
[30] ZHOU J H, LI D H. The phonon transport properties in cubic graphene with entirely sp(2) hybridization state [J]. Physics Letters A, 2021, 404(127410:1-5.
[31] KITTEL C. Introduction to Solid State Physics [M]. New York: Wiley, 2005.
[32] HOHENBERG P, KOHN W. Inhomogeneous electron gas [J]. Physical Review, 1964, 136(3B): B864-71.
[33] KOHN W, SHAM L J. Self-Consistent Equations Including Exchange and Correlation Effects [J]. Physical Review, 1965, 140(4A): A1133-8.
[34] WANG L L, WAN Q, HU W J, et al. First Principle Analysis of Local Density of State and Band Structure of Diamond and Graphite [J]. Computers and Applied Chemistry, 2010, 27(06): 735-8 (in Chinese)
王丽莉，万强，胡文军，等. 金刚石与石墨局域态密度和能带结构的第一原理分析 [J]. 计算机与应用化学，2010，27(06):735-738.
[35] SHENG X L, YAN Q B, YE F, et al. T-Carbon: A Novel Carbon Allotrope [J]. Physical Review Letters, 2011, 106(15): 155703:1-4.
[36] STRAUMANIS M E, AKA E Z. Precision Determination of Lattice Parameter, Coefficient of Thermal Expansion and Atomic Weight of Carbon in Diamond [J]. Journal of the American Chemical Society, 1951, 73(12): 5643-6.
[37] SPEHAR J. Diamonds (atomic structure and properties [J]. IEEE Potentials, 1991, 10(4): 9-12.
[38] HUANG K, HAN R Q. Solid State Physics [M]. Beijing: Higher Education Press, 1988, 9-10，15，101-102，242-243，437-440(in chinese)
黄昆，韩汝琦. 固体物理 [M]. 北京：高等教育出版社，1988，9-10，15，101-102，242-243，437-440
[39] BAI Z X, YANG X Z, CHEN H, et al. Research progress of high-power diamond laser technology [J]. Infrared and Laser Engineering, 2020, 49(12): 20201076:1-13 (in Chinese)
白振旭，杨学宗，陈晖，等. 高功率金刚石激光技术研究进展 [J]. 红外与激光工程，2020，49(12)::1-13.
[40] QIN S. Fundamentals of Crystallography [M]. Beijing: Peking University Press, 2004,22-24.(in chinese)
秦善. 晶体学基础 [M]. 北京：北京大学出版社，2004，22-24
[41] BARNARD A S, RUSSO S P, SNOOK I K. Comparative Hartree-Fock and density-functional theory study of cubic and hexagonal diamond [J]. Philosophical Magazine B, 2002, 82(17): 1767-76.
[42] PHILIPP H R, TAFT E A. Optical properties of diamond in the vacuum ultraviolet [J]. Physical Review, 1962, 127(1): 159-61.
[43] PHILLIP H R, TAFT E A. Kramers-Kronig analysis of reflectance data for diamond [J]. Physical Review, 1964, 136(5A): A1445-8.
[44] ZHAO L, XIE Y Z, CHEN R H, et al. Defect formation energy and band structure analysis of C and N co-doped anatase TiO_2 [J]. Journal of Synthetic Crystals, 2018, 47(12): 2663-8 (in Chinese)
赵林，谢艳招，陈日华，等. C、N共掺锐钛矿TiO_2的缺陷形成能和能带结构分析 [J]. 人工晶体学报， 018，47(12):-8.
[45] SALEHPOUR M R, SATPATHY S. Comparison of electron bands of hexagonal and cubic diamond [J]. Physical Review B, 1990, 41(5): 3048-52.
[46] LI X Z, GOMEZ ABAL R, JIANG H, et al. Impact of widely used approximations to the G(0)W(0) method: an all-electron perspective [J]. New Journal of Physics, 2012, 14(023006:1-21.
[47] BOHR N. On the Constitution of Atoms and Molecules [J]. Philosophical Magazine, 1913, 26(155): 857-75.
[48] HUANG Y Y. Atomic Physics Tutorial [M]. Xi'an: Xi'an Jiaotog University Press, 2012，117-122.(in chinese)
黄永义. 原子物理学教程 [M]. 西安：西安交通大学出版社，2012，117-122
[49] DEPARTMENT OF INORGANIC CHEMISTRY D U T. Inorganic Chemistry [M]. Beijing: Higher Education Press, 2006,244-247.(in chinese)
大连理工大学无机化学教研室. 无机化学（第五版） [M]. 北京：高等教育出版社，2006，244-247
[50] JONES R, KING T. Calculation of local density of states at defects in diamond and silicon [J]. Physical Review B, 1983, 116(1): 72-5.
[51] WARD A, BROIDO D A, STEWART D A, et al. Ab initiotheory of the lattice thermal conductivity in diamond [J]. Physical Review B, 2009, 80(12): 125203:1-8.
[52] SPARAVIGNA A. Influence of isotope scattering on the thermal conductivity of diamond [J]. Physical Review B, 2002, 65(6): 064305:1-5.
[53] WARREN J L, YARNELL J L, DOLLING G, et al. Lattice dynamics of diamond [J]. Physical Review, 1967, 158(3): 805-8.
[54] SHAM L J. Electronic contribution to lattice dynamics in insulating crystals [J]. Physical Review, 1969, 188(3): 1431-9.
[55] OCCELLI F, LOUBEYRE P, LETOULLEC R. Properties of diamond under hydrostatic pressures up to 140 GPa [J]. Nature Materials, 2003, 2(3): 151-4.
[56] AGER III J W, VEIRS D K, ROSENBLATT G M. Spatially resolved Raman studies of diamond films grown by chemical vapor deposition [J]. Physical Review B, 1991, 43(8): 6491-9.
[57] MAEZONO R, MA A, TOWLER M D, et al. Equation of state and raman frequency of diamond from quantum Monte Carlo simulations [J]. Physical Review Letters, 2007, 98(2): 025701:1-4.
[58] LAX M, BURSTEIN E. Infrared lattice absorption in ionic and homopolar crystals [J]. Physical Review, 1955, 97(1): 39-52.
[59] LI Z, PAN W. First-principles calculation of lattice dynamics and thermal transport properties of CeO_2 [J]. Rare Metal Materials and Engineering, 2020, 49(02): 510-4 (in Chinese)
李正，潘伟. CeO_2的晶格动力学性质和热输运性质的第一性原理计算 [J]. 稀有金属材料与工程，2020，49(02):510-514.
[60] SAVITSKI V G, FRIEL I, HASTIE J E, et al. Characterization of Single-Crystal Synthetic Diamond for Multi-Watt Continuous-Wave Raman Lasers [J]. IEEE Journal of Quantum Electronics, 2012, 48(3): 328-37.
[61] MILDREN R P. Intrinsic optical properties of diamond [J]. Optical Engineering of Diamond, 2013, 1:1-34.
[62] CLARK C D, DEAN P J, HARRIS P V. Intrinsic edge absorption in diamond [J]. Proceedings of the Royal Society of London Series A-Mathematical and Physical Sciences, 1964, 277(1370): 312-29.
[63] LI Y Q, BAI Z X, CHEN H, et al. Eye-safe diamond Raman laser [J]. Results in Physics, 2020, 16(102863:1-7.
[64] BIRMAN J L. Theory of crystal space groups and infra-red and Raman lattice processes of insulating crystals [M]. Theory of crystal space groups and infra-red and Raman lattice processes of insulating crystals. New York; SpringerLink. 1974: 92-5, 272-82.

金刚石晶体能带计算与光谱分析

Band calculation and spectral analysis of diamond crystal

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