First-principlesStudy of Piezoelectricity of Si3N4 Crystal

doi:10.3724/SP.J.1077.2011.00180

Abstract

Abstract: Si₃N₄ is apopular material with many excellent physicochemical properties. This presentwork make a comparative study on its low and high temperature phases (α- and β-Si₃N₄)by first-principles calculation based on density functional theory (DFT). Asfor α phase, the calculated lattice parameters are <>a=0.7678nm, <>c=0.5566nm;elastic- stiffness coefficients are c₁₁=4.232×10¹¹N/m², c₃₃=4.615×10¹¹N/m²; piezoelectric strain coefficients are <>d₃₃=0.402pC/N. While for β phase, they area=0.7536nm, c = 0.2874nm, c₁₁=4.241×10¹¹N/m², c₃₃=5.599×10¹¹N/m² and the piezoelectric strain coefficients are nearlyzero. The analysis shows that both α and β phases are high strength and highhardness, relating to their network structures of tetrahedron. Thepiezoelectricity is poor, especially for β-Si₃N₄. Thiscan be attributed to the structural symmetry, higher symmetry and lowerpiezoelectricity.

Key words: Si₃N₄, piezoelectricity, first-principles, crystal structure

CLC Number:

TQ174

ZENG Yi-Ming, ZHENG Yan-Qing, XIN Jun, KONG Hai-Kuan,CHEN Hui, TU Xiao-Niu, SHI Er-Wei. First-principlesStudy of Piezoelectricity of Si₃N₄ Crystal[J]. Journal of Inorganic Materials, 2011, 26(2): 180-184.

References

[1] Brown C S, Taylor R, Thomas L A. Piezoelectric materials, a review of progress. Proc. IEE B, 1962, 43(109): 193-211.

[2] Philippot E, Goiffon A, Ibanez A. Structure deformations and existence of the alpha-beta transition in MxO4 quartz-like materials. Journal of Solid State Chemistry, 1994, 110(2): 356-362.

[3] King-Smith R D, Vanderbilt D. Theory of polarization of crystalline solids. Physical Review B, 1993, 47(3): 1651-1654.

[4] Zhang Tao, Zheng Yanqing, Chen Jianjun, et al. First-principles study of microscopic origin of piezoelectric effect in alpha-quartz. Japanese Journal of Applied Physics, 2006, 45(11): 8755-8759.

[5] Xin Jun, Zheng Yanqing, Shi Erwei. Piezoelectricity of zinc-blende and wurtzite structure binary compounds. Applied Physics Letters, 2007, 91(11): 112902, 1-3.

[6] 潘虹哲. β相氮化硅材料的第一性原理研究. 成都: 四川师范大学硕士论文, 2006.

[7] 孙钦英, 朱秀英. 发动机用新材料——氮化硅陶瓷. 耐火材料, 1994, 28(2): 5.

[8] Flynn A M, Tavrow L S, Bart S F, et al. Piezoelectric Micromotors for Microrobots. Journal of Microelectromechanical Systems, 1992, 1(1): 44-52.

[9] Choi W S, Smits J G. Dynamic behavior of zno on Si3N4 bimorphs. IEEE 1992 Ultrasonics Symposium: Proceedings, 1992(1/2): 319-322.

[10] Mohamed H, Polla D, Ebbini E. Micromachined Piezoelectric Ultrasonic Imaging Transducer. Mems: 2001 Microelectromechanical Systems Conference, 2002: 95-98.

[11] Smits J G, Choi W S. Very large deflection with quadratic voltage dependence of ZnO on Si3N4 bimorph. IEEE Transactions on Ultrasonics Ferroelectrics and Frequency Control, 1992, 39(2): 302-304.

[12] Yoon Y S, Kim J H, Schmidt A M. RuO2/Ru electrode on Si3N4/Si substrate for microelectromechanical systems devices based on Pb(Zr1-xTix)O3 film and surface micromachining. Journal of Materials Science-Materials in Electronics, 1998, 9(6): 465-471.

[13] 王奇, 赵湛, 耿照新. 基于Si3N4薄膜的压力传感器. 传感器与微系统, 2006, 25(3): 71-73.

[14] Kim Y S, Jang S, Lee C S. Thermo-piezoelectric Si3N4 cantilever array on CMOS circuit for high density probe-based data storage. Sensors and Actuators a-Physical, 2007, 135(1): 67-72.

[15] Bai S Y, Tang Z A, Huang Z X. Thermal characterization of Si3N4 thin films using transient thermoreflectance technique. IEEE Transactions on Industrial Electronics, 2009, 56(8): 3238-3243.

[16] Bhatt V, Chandra S. Silicon nitride films deposited by RF sputtering for microstructure fabrication in MEMS. Journal of Electronic Materials, 2009, 38(9): 1979-1989.

[17] Liu A Y, Cohen M L. Structural-properties and electronic-structure of low-compressibility materials-beta-Si3N4 and hypothetical beta- C3N4. Physical Review B, 1990, 41(15): 10727-10734.

[18] Mirgorodsky A P, Baraton M I, Quintard P. Lattice-dynamics and prediction of pressure-induced incommensurate instability of a beta-Si3N4 lattice within a simple mechanical model. Physical Review B, 1993, 48(18): 13326-13332.

[19] Ren S Y, Ching W Y. Electronic-structures of beta-silicon and alpha-silicon nitride. Physical Review B, 1981, 23(10): 5454-5463.

[20] Xu Y N, Ching W Y. Electronic-structure and optical-properties of alpha-phase and beta-phase of silicon-nitride, silicon oxynitride, and with comparison to silicon dioxide. Physical Review B, 1995, 51(24): 17379-17389.

[21] Hohenberg P, Kohn W. Inhomogeneous electron gas. Physical Review, 1964, 136(3B): 864-871.

[22] Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects. Physical Review, 1965, 140(4A): 1133-1138.

[23] Gonze X, Lee C. Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. Physical Review B, 1997, 55(16): 10355-10368.

[24] Vanderbilt D, Hamann D R. Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory. 2005, 72: 035105-1-13.

[25] Boyer L L, Cohen R E, Krakauer H, et al. 1st principles calculations for ferroelectrics. Ferroelectrics, 1990, 111(1): 1-7.

[26] Marchand R, Laurent Y, Land J, et al. Structure of alpha-silicon nitride. Acta Crystallographica Section B, 1969, 25: 2157-2159.

[27] Grun R. The crystal structure of b-Si3N4: structural and stability considerations between a- and b-Si3N4. Acta Crystallographica Section B, 1979, 35(4): 800-804.

[28] Wang W X, Li D H, Liu Z C, et al. Strong piezoelectricity in nanosized silicon-nitride prepared by laser-induced chemical vapor- deposition. Applied Physics Letters, 1993, 62(3): 321-322.

First-principlesStudy of Piezoelectricity of Si₃N₄ Crystal

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	HUANG Jianfeng, LIANG Ruihong, ZHOU Zhiyong. Effects of W/Cr Co-doping on the Crystal Structure and Electric Properties of CaBi₂Nb₂O₉ Piezoceramics [J]. Journal of Inorganic Materials, 2024, 39(8): 887-894.
[2]	WU Yuhao, PENG Renci, CHENG Chunyu, YANG Li, ZHOU Yichun. First-principles Study on Mechanical Properties and Melting Curve of Hf_xTa_1-_xC System [J]. Journal of Inorganic Materials, 2024, 39(7): 761-768.
[3]	WANG Weiming, WANG Weide, SU Yi, MA Qingsong, YAO Dongxu, ZENG Yuping. Research Progress of High Thermal Conductivity Silicon Nitride Ceramics Prepared by Non-oxide Sintering Additives [J]. Journal of Inorganic Materials, 2024, 39(6): 634-646.
[4]	QIU Zihao, TIAN Zhilin, ZHENG Liya, LI Bin. Corrosion Behavior of Si₃N₄ Ceramic in High-temperature Molten Salt-water Vapor Environment [J]. Journal of Inorganic Materials, 2024, 39(3): 274-282.
[5]	ZHOU Yunkai, DIAO Yaqi, WANG Minglei, ZHANG Yanhui, WANG Limin. First-principles Calculation Study of the Oxidation Resistance of PANI Modified Ti₃C₂(OH)₂ [J]. Journal of Inorganic Materials, 2024, 39(10): 1151-1158.
[6]	WU Xiaowei, ZHANG Han, ZENG Biao, MING Chen, SUN Yiyang. Comparison of Hybrid Functionals HSE and PBE0 in Calculating the Defect Properties of CsPbI₃ [J]. Journal of Inorganic Materials, 2023, 38(9): 1110-1116.
[7]	SONG Yunxia, HAN Yinglei, YAN Tao, LUO Min. New Ultraviolet Nonlinear Optical Crystal Rb₃Hg₂(SO₄)₃Cl [J]. Journal of Inorganic Materials, 2023, 38(7): 778-784.
[8]	WEN Zhiqin, HUANG Binrong, LU Taoyi, ZOU Zhengguang. Pressure on the Structure and Thermal Properties of PbTiO₃: First-principle Study [J]. Journal of Inorganic Materials, 2022, 37(7): 787-794.
[9]	WEI Ziqin, XIA Xiang, LI Qin, LI Guorong, CHANG Jiang. Preparation and Properties of Barium Titanate/Calcium Silicate Composite Bioactive Piezoelectric Ceramics [J]. Journal of Inorganic Materials, 2022, 37(6): 617-622.
[10]	XIAO Meixia, LI Miaomiao, SONG Erhong, SONG Haiyang, LI Zhao, BI Jiaying. Halogenated Ti₃C₂ MXene as High Capacity Electrode Material for Li-ion Batteries [J]. Journal of Inorganic Materials, 2022, 37(6): 660-668.
[11]	ZHANG Ye, YAO Dongxu, ZUO Kaihui, XIA Yongfeng, YIN Jinwei, ZENG Yuping. Combustion Synthesis of Si₃N₄-BN-SiC Composites by in-situ Introduction of BN and SiC [J]. Journal of Inorganic Materials, 2022, 37(5): 574-578.
[12]	YUAN Gang, MA Xinguo, HE Hua, DENG Shuiquan, DUAN Wangyang, CHENG Zhengwang, ZOU Wei. Plane Strain on Band Structures and Photoelectric Properties of 2D Monolayer MoSi₂N₄ [J]. Journal of Inorganic Materials, 2022, 37(5): 527-533.
[13]	LI Meng, HUANG Hailu, WU Jiamin, LIU Chunlei, WU Yaru, ZHANG Jingxian, SHI Yusheng. Effect of Solid Loading of Slurry on Properties of Si₃N₄ Ceramics Formed by Digital Light Processing [J]. Journal of Inorganic Materials, 2022, 37(3): 310-316.
[14]	ZHAO Wei, XU Yang, WAN Yingjie, CAI Tianxun, MU Jinxiao, HUANG Fuqiang. Metal Cyanamides/Carbodiimides: Structure, Synthesis and Electrochemical Energy Storage Performance [J]. Journal of Inorganic Materials, 2022, 37(2): 140-151.
[15]	PENG Junhui, TIKHONOV Evgenii. Vacancy on Structures, Mechanical and Electronic Properties of Ternary Hf-Ta-C System: a First-principles Study [J]. Journal of Inorganic Materials, 2022, 37(1): 51-57.