Band Gap Experimental and First-Principles Study on Mo doping Modification of Sodium Bismuth Titanate Ferroelectric Ceramics

Abstract

Abstract: To improve the ferroelectric photovoltaic characteristic of bismuth sodium titanate-based lead-free ceramics. The B-site Mo-doped Na_0.5Bi_0.5(Ti_1-xMo_x)O₃ (BNT-Mo_x, the value of x is 0 to 0.02) lead-free ferroelectric ceramic was synthesized by the conventional solid state reaction method. The optical band gap of the ceramic was researched by XRD, Raman spectroscopy, absorption spectroscopy, combining the calculations based on first-principles density functional theory (DFT). The experiment results show that with the increase of the content, the optical band gap decreases firstly and then increases. The minimum value of band gap is 2.33 eV when x=1% and the maximum value of light absorption intensity is 69%. The DFT calculation results of the band structure and density of states show that the band gap is shifted from indirect to direct mode by the Mo 4d orbit after the Mo doped, and led to the decrease of band gap. There is a competitive relationship between the impurity energy level caused by Mo doping and the Moss-Bolstein effect in band gap regulation, which could control the band structure of BNT effectively.

Key words: sodium bismuth titanate, first-principles, optical band gap, band structure, density of state

CLC Number:

TB321

XIE Xiaoyu, LI Qingning, ZHOU Changrong, HU Chaohao, YUAN Changlai, XU Jiwen. Band Gap Experimental and First-Principles Study on Mo doping Modification of Sodium Bismuth Titanate Ferroelectric Ceramics[J]. BULLETIN OF THE CHINESE CERAMIC SOCIETY, 2021, 40(9): 3098-3104.

References

[1] LEWIS N S, NOCERA D G. Powering the planet: chemical challenges in solar energy utilization[J]. Proceedings of the National Academy of Sciences of the United States of America, 2006, 103(43): 15729-15735.
[2] ANTONAIA A, CASTALDO A, ADDONIZIO M L, et al. Stability of W-Al₂O₃ cermet based solar coating for receiver tube operating at high temperature[J]. Solar Energy Materials and Solar Cells, 2010, 94(10): 1604-1611.
[3] ZHOU W L, DENG H M, YU L, et al. Optical band-gap narrowing in perovskite ferroelectric ABO₃ ceramics (A=Pb, Ba; B=Ti) by ion substitution technique[J]. Ceramics International, 2015, 41(10): 13389-13392.
[4] ZHAO W, ZHANG Q, WANG H G, et al. Enhanced catalytic performance of Ag₂O/BaTiO₃ heterostructure microspheres by the piezo/pyro-phototronic synergistic effect[J]. Nano Energy, 2020, 73: 104783.
[5] THANH L T H, DOAN N B, DUNG N Q, et al. Origin of room temperature ferromagnetism in Cr-doped lead-free ferroelectric Bi_0.5Na_0.5TiO₃ materials[J]. Journal of Electronic Materials, 2017, 46(6): 3367-3372.
[6] GEBHARDT J, RAPPE A M. Transition metal inverse-hybrid perovskites[J]. Journal of Materials Chemistry A, 2018, 6(30): 14560-14565.
[7] PHAM T T, KANG S G, SHIN E W. Optical and structural properties of Mo-doped NiTiO₃ materials synthesized via modified Pechini methods[J]. Applied Surface Science, 2017, 411: 18-26.
[8] LIU Y Y, ZHOU W, WANG C, et al. Electronic structure and optical properties of SrTiO₃ codoped by W/Mo on different cationic sites with C/N from hybrid functional calculations[J]. Computational Materials Science, 2018, 146: 150-157.
[9] KHAN M, XU J N, CHEN N, et al. First principle calculations of the electronic and optical properties of pure and (Mo, N) co-doped anatase TiO₂[J]. Journal of Alloys and Compounds, 2012, 513: 539-545.
[10] YU X H, LI C S, LING Y, et al. First principles calculations of electronic and optical properties of Mo-doped rutile TiO₂[J]. Journal of Alloys and Compounds, 2010, 507(1): 33-37.
[11] MEYER K C, GRÖTING M, ALBE K. Octahedral tilt transitions in the relaxor ferroelectric Na_1/2Bi_1/2TiO₃[J]. Journal of Solid State Chemistry, 2015, 227: 117-122.
[12] JONES G O, THOMAS P A. Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na_0.5Bi_0.5TiO₃[J]. Acta Crystallographica Section B Structural Science, 2002, 58(2): 168-178.
[13] MOMMA K, IZUMI F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data[J]. Journal of Applied Crystallography, 2011, 44(6): 1272-1276.
[14] JU L, XU T S, ZHANG Y J, et al. First-principles study of magnetism in transition metal doped Na_0.5Bi_0.5TiO₃ system[J]. Chinese Journal of Chemical Physics, 2016, 29(4): 462-466.
[15] KRESSE G, HAFNER J. Ab initio molecular dynamics for liquid metals[J]. Physical Review B, Condensed Matter, 1993, 47(1): 558-561.
[16] KRESSE G, HAFNER J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium[J]. Physical Review B, Condensed Matter, 1994, 49(20): 14251-14269.
[17] WANG V, XU N, LIU J C, et al. VASPKIT: a user-friendly interface facilitating high-throughput computing and analysis using VASP code[J]. Computer Physics Communications, 2021, 267: 108033.
[18] 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.
[19] BLÖCHL. Projector augmented-wave method[J]. Physical Review B, Condensed Matter, 1994, 50(24): 17953-17979.
[20] KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B, 1999, 59(3): 1758-1775.
[21] BAI W F, SHEN B, ZHAI J W, et al. Phase evolution and correlation between tolerance factor and electromechanical properties in BNT-based ternary perovskite compounds with calculated end-member Bi(Me_0.5Ti_0.5)O₃ (Me=Zn, Mg, Ni, Co)[J]. Dalton Transactions, 2016, 45(36): 14141-14153.
[22] DUNG D D, DOAN N B, DUNG N Q, et al. Role of Co dopants on the structural, optical and magnetic properties of lead-free ferroelectric Na_0.5Bi_0.5TiO₃ materials[J]. Journal of Science: Advanced Materials and Devices, 2019, 4(4): 584-590.
[23] XIE H, ZHAO Y Y, XU J W, et al. Structure, dielectric, ferroelectric, and field-induced strain response properties of (Mg_1/3Nb_2/3)₄⁺ complex-ion modified Bi_0.5(Na_0.82K_0.18)_0.5TiO₃ lead-free ceramics[J]. Journal of Alloys and Compounds, 2018, 743: 73-82.
[24] SANJURJO J A, LÓPEZ-CRUZ E, BURNS G. High-pressure Raman study of zone-center phonons in PbTiO₃[J]. Physical Review B, 1983, 28(12): 7260-7268.
[25] ZHANG H X, UUSIMÄKI A, LEPPÄVUORI S, et al. Phase transition revealed by Raman spectroscopy in screen-printed lead zirconate titanate thick films[J]. Journal of Applied Physics, 1994, 76(7): 4294-4300.
[26] WANG J, ZHOU Z H, XUE J M. Phase transition, ferroelectric behaviors and domain structures of (Na_1/2Bi_1/2)_1-xTiPb_xO₃ thin films[J]. Acta Materialia, 2006, 54(6): 1691-1698.
[27] ROUT D, MOON K S, KANG S J L, et al. Dielectric and Raman scattering studies of phase transitions in the (100-x)Na_0.5Bi_0.5TiO_3-xSrTiO₃ system[J]. Journal of Applied Physics, 2010, 108(8): 084102.
[28] AKSEL E, FORRESTER J S, KOWALSKI B, et al. Structure and properties of Fe-modified Na_0.5Bi_0.5TiO₃ at ambient and elevated temperature[J]. Physical Review B, 2012, 85(2): 024121.
[29] CHEN Z X, YUAN C L, LIU X, et al. Optical and electrical properties of ferroelectric Bi_0.5Na_0.5TiO₃-NiTiO₃ semiconductor ceramics[J]. Materials Science in Semiconductor Processing, 2020, 115: 105089.
[30] HUANG F G, XIAO H, GUAN L, et al. Visible or near-infrared light self-powered photodetectors based on transparent ferroelectric ceramics[J]. ACS Applied Materials & Interfaces, 2020, 12(30): 33950-33959.
[31] CHEN Z X, YUAN C L, LIU X, et al. Optical and electrical properties of ferroelectric Ba_xBi_0.5-0.5xAg_0.05-0.5xNa_0.45Ti_1-xNi_0.5xNb_0.5xO₃ semiconductor ceramics[J]. Materials Letters, 2020, 268: 127627.
[32] HINUMA Y, PIZZI G, KUMAGAI Y, et al. Band structure diagram paths based on crystallography[J]. Computational Materials Science, 2017, 128: 140-184.
[33] SETYAWAN W, CURTAROLO S. High-throughput electronic band structure calculations: challenges and tools[J]. Computational Materials Science, 2010, 49(2): 299-312.
[34] 周树兰,赵显,江向平,等.三方相Na_1/2Bi_1/2TiO₃的电子结构、Born有效电荷张量和Γ声子的第一性原理研究[J].陶瓷学报,2014,35(1):12-16.
ZHOU S L, ZHAO X, JIANG X P, et al. First-principles study of the electronic structure, born effective charge tensor and Γ phonon of rhomboherdral Na_1/2Bi_1/2TiO₃[J]. Journal of Ceramics, 2014, 35(1): 12-16 (in Chinese).
[35] CHEN L J, LI W X, DAI J F, et al. First-prinicples study of Mn-N co-doped p-type ZnO[J]. Acta Physica Sinica, 2014, 63(19): 196101.
[36] MOSS T S. The interpretation of the properties of indium antimonide[J]. Proceedings of the Physical Society Section B, 1954, 67(10): 775-782.
[37] BURSTEIN E. Anomalous optical absorption limit in InSb[J]. Physical Review, 1954, 93(3): 632-633.
[38] TIAN J J, DENG H M, SUN L, et al. Effects of Co doping on structure and optical properties of TiO₂ thin films prepared by sol-gel method[J]. Thin Solid Films, 2012, 520(16): 5179-5183.
[39] FRANCO A J, BANERJEE P J, ROMANHOLO P L J. Effect of composition induced transition in the optical band-gap, dielectric and magnetic properties of Gd doped Na_0.5Bi_0.5TiO₃ complex perovskite[J]. Journal of Alloys and Compounds, 2018, 764: 122-127.