Effect of Volume Strain on Electronic Structure and Optical Properties of Cubic Lead Titanate

Abstract

Abstract: Effect of volume strain (-11%~11%) on the structure, stability, electronic structure and optical properties of cubic paraelectric phase PbTiO₃ was calculated and analyzed via first-principles method. It is found that formation enthalpy increases and stability decreases for PbTiO₃ after volume strain. And the influence of compressive strain on the stability of PbTiO₃ is greater than that of tensile strain. When subjected to tensile strain, cubic PbTiO₃ changes from direct bandgap semiconductor to indirect bandgap semiconductor, and bandgap increase first and then decrease with the increase of strain. When compressive strain occurs, from the analysis of complex dielectric function, complex refractive index and absorption coefficient, the light absorption capacity of PbTiO₃ weakens under natural light, with fluctuations in individual wavelength. When tensile strain occurs, dielectric peak and absorption peak redshifts, and light absorption capacity of PbTiO₃ in visible light range is enhanced. Furthermore, when strain increases to 11%, the aforementioned absorption capacity outclasses than that in intrinsic cubic phase.

Key words: PbTiO₃, volume strain, electronic structure, optical property, first-principle, band structure

CLC Number:

O469

DENG Pengxing, WEN Zhiqin, MA Bo, WANG Mingze, LIU Junxiao, ZOU Zhengguang. Effect of Volume Strain on Electronic Structure and Optical Properties of Cubic Lead Titanate[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 85-91.

References

[1] ZHANG S J, LI F, JIANG X N, et al. Advantages and challenges of relaxor-PbTiO₃ ferroelectric crystals for electroacoustic transducers: a review[J]. Progress in Materials Science, 2015, 68: 1-66.
[2] SUNTIVICH J, GASTEIGER H A, YABUUCHI N, et al. Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal-air batteries[J]. Nature Chemistry, 2011, 3(7): 546-550.
[3] 黄建,张学伍,赵程,等.钛酸铅系功能陶瓷改性的研究现状及改性陶瓷的应用现状[J].机械工程材料,2021,45(6):94-98.
HUANG J, ZHANG X W, ZHAO C, et al. Research status of modification of lead titanate series functional ceramics and application of modified ceramics[J]. Materials for Mechanical Engineering, 2021, 45(6): 94-98(in Chinese).
[4] PERDEW J P, ZUNGER A. Self-interaction correction to density-functional approximations for many-body systems[J]. Physical Review B, Condensed Matter, 1981, 23: 5048-5079.
[5] LV H, GAO H W, YANG Y, et al. Density functional theory (DFT) investigation on the structure and electronic properties of the cubic perovskite PbTiO₃[J]. Applied Catalysis A: General, 2011, 404(1/2): 54-58.
[6] HOSSEINI S M, MOVLAROOY T, KOMPANY A. First-principle calculations of the cohesive energy and the electronic properties of PbTiO₃[J]. Physica B: Condensed Matter, 2007, 391(2): 316-321.
[7] WANG F F, XIE Y, CHEN J, et al. First-principles study on negative thermal expansion of PbTiO₃[J]. Applied Physics Letters, 2013, 103(22): 221901.
[8] JIAO Y C, LI M, QU B Y, et al. First-principles study of the negative thermal expansion of PbTiO₃[J]. Computational Materials Science, 2016, 124: 92-97.
[9] NIU P J, YAN J L, XU C Y. First-principles study of nitrogen doping and oxygen vacancy in cubic PbTiO₃[J]. Computational Materials Science, 2015, 98: 10-14.
[10] 李宏光,闫金良.N掺杂位置对四方相PbTiO₃电子结构和光学性能的影响[J].材料科学与工程学报,2017,35(1):14-18.
LI H G, YAN J L. Electronic structures and optical properties of N-doped tetragonal PbTiO₃ with different doping sites[J]. Journal of Materials Science and Engineering, 2017, 35(1): 14-18(in Chinese).
[11] RIZWAN M, BIBI R, MAHMOOD T, et al. Band gap modulation effect on electronic and optical properties in PbTiO₃ under stress: a DFT study[J]. The European Physical Journal Applied Physics, 2019, 88(1): 10501.
[12] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[13] SHIRANE G, HOSHINO S, SUZUKI K. X-ray study of the phase transition in lead titanate[J]. Physical Review, 1950, 80(6): 1105-1106.
[14] RODRIGUEZ J A, ETXEBERRIA A, GONZÁLEZ L, et al. Structural and electronic properties of PbTiO₃, PbZrO₃, and PbZr_0.5Ti_0.5O₃: first-principles density-functional studies[J]. The Journal of Chemical Physics, 2002, 117(6): 2699-2709.
[15] WEN Z Q, ZHAO Y H, LI J H, et al. Phase stability and thermo-physical properties of nickel-aluminum binary chemically disordered systems via first-principles study[J]. Metals and Materials International, 2021, 27(6): 1469-1477.
[16] ZHOU M J, WANG Y, JI Y Z, et al. First-principles lattice dynamics and thermodynamic properties of pre-perovskite PbTiO₃[J]. Acta Materialia, 2019, 171: 146-153.
[17] LI Z X, HE G Q, KONG B, et al. Hybrid density functional studies for the effect of oxygen vacancy on the visible light photocatalytic activity in M (M=Li, Na, K, Rb, Cs)-doped α-Bi₂O₃[J]. Journal of Physics and Chemistry of Solids, 2020, 146: 109581.
[18] SUN J, WANG H T, HE J L, et al. Ab initioinvestigations of optical properties of the high-pressure phases of ZnO[J]. Physical Review B, 2005, 71(12): 125132.