First principle study of electron and band structure of BixBa1-xTiO3

Fang Yu-Zhen; Kong Xiang-Jin; Wang Dong-Ting; Cui Shou-Xin; Liu Jun-Hai

doi:10.7498/aps.67.20172644

Abstract

Some perovskite structured catalysts have narrower forbidden band widths than pure TiO2, and they have been widely used in a number of photo-catalytic reactions. The ions in the perovskite may be replaced by other ions while maintaining the structure unchanged for its tailorable character. BiTiO can form into the typical perovskite composite oxide BiTiO3 under specific preparation conditions. The regulation of the energy gap of the perovskite BaTiO3 can be realized by substituting Bi for Ba to form the BixBa1-xTiO3 perovskite structure to improve its photo-catalytic activity. But the improvement mechanism and the electron and band structures of BixBa1-xTiO3 are still not very clear. In this study, we exhibit a detailed theoretical investigation to predict the electronic structure, band gap and optical absorption properties of BixBa1-xTiO3 structures based on the first-principles plane-wave ultrasoft pseudopotential method. The exchange and correlation interactions are modeled using the generalized gradient approximation and the Perdew-Burke-Ernzerhof exchange-correlation functional. The cutoff kinetic energy of the electron wave function is 340 eV, and the k-point sampling sets 333 division of the reciprocal unit cell based on the Monkhorst-Pack scheme. In the geometrical optimization, all forces on atoms are converged into less than 110-5 eV/atom, the maximum ionic displacement is within 0.001 and the total stress tensor decreases to the order of 0.05 GPa. The DFT calculation results reveal that the symmetry and binding energy decline in the BixBa1-xTiO3 structure, and the bond lengths of BaO and TiO decrease a little after Ba has been substituted by Bi atom, except for the structure of Bi0.5Ba0.5TiO3. The photo-catalysts of BixBa1-xTiO3 are direct band gap semiconductors, and the substitution Bi can regulate the band gaps of BixBa1-xTiO3. The band gaps become wider from x=0.125 to x=0.750 with the carrier concentration decreasing, and then decreases with the higher carrier concentration increasing when x=0.875. It is predicted that the band width of Bi-based perovskite will be much lower than that of Ba-based perovskite. In the case of the density of states we reveal that the top of the valence band is hybrided by O-2p and Bi-6s and the bottom of the conduction band state is mainly constituted by the Ti-3d state. The electron transport properties and carrier types are mainly determined by Ti-3d, O-2p state and Ba-5p electronic states in BaTiO3 and Ti-3d, O-2p, Bi-6s and Bi-6p electronic states in BixBa1-xTiO3 respectively. The absorption spectra indicate that the ultraviolet absorption performance can be improved in BixBa1-xTiO3 system, which may effectively improve the photo-catalytic activity of BaTiO3.

Keywords:

Authors and contacts

1.
School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, China;
2.
School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252059, China

Corresponding author: Liu Jun-Hai, jhliu@lcu.edu.cn

Funds: Project supported by Natural Science Foundation of Shandong Province, China (Grant No. ZR2015PB015) and the National Natural Science Foundation of China (Grant No. 21406103).

References

[1]	Serpone N, Emeline A V 2012 J. Phys. Chem. Lett. 3 673
[2]	Kazuya N, Akira F 2012 J. Photoch. Photobi. C: Photoch. Rev. 13 169
[3]	Zhu X H, Hang Q M, Xing Z M, Yang Y, Zhu J M, Liu Z G, Ming N B, Zhou P, Song Y, Li Z S, Yu T, Zou Z G 2011 J. Am. Ceram. Soc. 94 2688
[4]	Hou J G, Jiao S Q, Zhu H M 2011 J. Solid. State. Chem. 184 154
[5]	Tayyebeh S, Byeong-Kyu L 2016 J. Hazard. Mater. 316 122
[6]	Tong T, Zhang H, Chen J G, Jin D R, Cheng J R 2016 Catal. Commun. 87 23
[7]	Pea M A, Fierro J L G 2001 Chem. Rev. 101 1981
[8]	Sitko D, Bak W, Garbarz-Glos B, Budziak A, Kajtoch C Kalvane A 2013 Mat. Sci. Eng. 49 012050
[9]	Xian T, Di L J, Ma J, Sang C C, Wei X G, Zhou Y J 2017 Chin. J. Mater. Res. 31 102(in Chinese) [县涛, 邸丽景, 马俊, 桑萃萃, 魏学刚, 周永杰 2017 材料研究学报 31 102]
[10]	Wang P G, Fan C M, Wang Y W, Ding G Y, Yuan P H 2013 Mater. Res. Bull. 48 869
[11]	Devi L G, Krishnamurthy G 2011 J. Phys. Chem. A 115 460
[12]	Cui Y F, Briscoe J, Dunn S 2013 J. Chem. Mater. 25 4215
[13]	Sarveswaran G, Subramanian B, Mohan S 2014 J. Mater. Chem. C 2 6835
[14]	He C, Ma Z J, Sun B Z, Sa R J, Wu K C 2015 J. Alloys Compd. 623 393
[15]	Li Z X, Shen Y, Guan Y H, Hu Y H, Lin Y H, Nan C W 2014 J. Mater. Chem. A 2 1967
[16]	Klara R, Roberto K, Mnica R, Hans H R, Frank-Dieter K, Anett G 2014 Chem. Eng. J. 239 322
[17]	Xu X H, Yao W F, Zhang Y, Zhou A Q, Hou Y, Wang M 2005 Acta Chim. Sin. 63 5(in Chinese) [许效红, 姚伟峰, 张寅, 周爱秋, 侯云, 王民 2005 化学学报 63 5]
[18]	Wei W, Dai Y, Huang B B 2009 J. Phys. Chem. C 113 5658
[19]	Murugesan S K, Muhammad N H, Yanfa Y, Mowafak M J, Vaidyanathan S 2010 J. Phys. Chem. C 114 10598
[20]	Baedi F, Mircholi H 2015 Optik 126 1505
[21]	Cao D, Liu B, Yu H L, Hu W Y, Cai M Q 2015 Eur. Phys. J. B 88 75
[22]	Liu B, Wu L J, Zhao Y Q, Wang L Z, Cai M Q 2016 J. Magn. Magn. Mater. 420 218
[23]	Cao D, Liu B, Yu H L, Hu W Y, Cai M Q 2013 Eur. Phys. J. B 86 504
[24]	Zhao Y Q, Liu B, Yu Z L, Ma J M, Wan Q, He P B, Cai M Q 2017 J. Mater. Chem. C 5 5356
[25]	Zhao Y Q, Liu B, Yu Z L, Cao D, Cai M Q 2017 Electrochim. Acta 247 891
[26]	Zhao Y Q, Wang X, Liu B, Yu Z L, Yu H L 2018 Org. Electron. 53 50
[27]	Wu L J, Zhao Y Q, Chen C W, Wang L Z, Liu B, Cai M Q 2016 Chin. Phys. B 25 107202
[28]	Milman V, Refson K, Clark S J, Pickard C J, Yates J R, Gao S P, Hasnip P J, Probert M I J, Perlov A, Segall M D 2010 J. Mol. Struct.: Theochem. 954 22
[29]	Luo Z F, Cen W F, Fan M H, Tang J J, Zhao Y J 2015 Acta Phys. Sin. 64 147102(in Chinese) [骆最芬, 岑伟富, 范梦慧, 汤家俊, 赵宇军 2015 物理学报 64 147102]
[30]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[31]	Zhao L K, Zhao E J, Wu Z J 2013 Acta Phys. Sin. 62 046201(in Chinese) [赵立凯, 赵二俊, 武志坚 2013 物理学报 62 046201]
[32]	Ma L, Yin Y P, Ding X B, Dong C Z 2017 Acta Phys. Sin. 66 063101(in Chinese) [马磊, 殷耀鹏, 丁晓彬, 董晨钟 2017 物理学报 66 063101]
[33]	Suzuki K, Kijima K 2005 Jpn. J. Appl. Phys. 44 2081
[34]	Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi 243 2054
[35]	Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592(in Chinese) [赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 物理学报 56 6592]
[36]	Zhao Y Q, Wu L J, Liu B, Wang L Z, Cai M Q 2016 J. Power Sources 313 96
[37]	Ren C, Li X Y, Luo Q W, Liu R P, Yang Z, Xu L C 2017 Acta Phys. Sin. 66 157101(in Chinese) [任超, 李秀燕, 落全伟, 刘瑞萍, 杨致, 徐利春 2017 物理学报 66 157101]

Cited By

[1]	Serpone N, Emeline A V 2012 J. Phys. Chem. Lett. 3 673
[2]	Kazuya N, Akira F 2012 J. Photoch. Photobi. C: Photoch. Rev. 13 169
[3]	Zhu X H, Hang Q M, Xing Z M, Yang Y, Zhu J M, Liu Z G, Ming N B, Zhou P, Song Y, Li Z S, Yu T, Zou Z G 2011 J. Am. Ceram. Soc. 94 2688
[4]	Hou J G, Jiao S Q, Zhu H M 2011 J. Solid. State. Chem. 184 154
[5]	Tayyebeh S, Byeong-Kyu L 2016 J. Hazard. Mater. 316 122
[6]	Tong T, Zhang H, Chen J G, Jin D R, Cheng J R 2016 Catal. Commun. 87 23
[7]	Pea M A, Fierro J L G 2001 Chem. Rev. 101 1981
[8]	Sitko D, Bak W, Garbarz-Glos B, Budziak A, Kajtoch C Kalvane A 2013 Mat. Sci. Eng. 49 012050
[9]	Xian T, Di L J, Ma J, Sang C C, Wei X G, Zhou Y J 2017 Chin. J. Mater. Res. 31 102(in Chinese) [县涛, 邸丽景, 马俊, 桑萃萃, 魏学刚, 周永杰 2017 材料研究学报 31 102]
[10]	Wang P G, Fan C M, Wang Y W, Ding G Y, Yuan P H 2013 Mater. Res. Bull. 48 869
[11]	Devi L G, Krishnamurthy G 2011 J. Phys. Chem. A 115 460
[12]	Cui Y F, Briscoe J, Dunn S 2013 J. Chem. Mater. 25 4215
[13]	Sarveswaran G, Subramanian B, Mohan S 2014 J. Mater. Chem. C 2 6835
[14]	He C, Ma Z J, Sun B Z, Sa R J, Wu K C 2015 J. Alloys Compd. 623 393
[15]	Li Z X, Shen Y, Guan Y H, Hu Y H, Lin Y H, Nan C W 2014 J. Mater. Chem. A 2 1967
[16]	Klara R, Roberto K, Mnica R, Hans H R, Frank-Dieter K, Anett G 2014 Chem. Eng. J. 239 322
[17]	Xu X H, Yao W F, Zhang Y, Zhou A Q, Hou Y, Wang M 2005 Acta Chim. Sin. 63 5(in Chinese) [许效红, 姚伟峰, 张寅, 周爱秋, 侯云, 王民 2005 化学学报 63 5]
[18]	Wei W, Dai Y, Huang B B 2009 J. Phys. Chem. C 113 5658
[19]	Murugesan S K, Muhammad N H, Yanfa Y, Mowafak M J, Vaidyanathan S 2010 J. Phys. Chem. C 114 10598
[20]	Baedi F, Mircholi H 2015 Optik 126 1505
[21]	Cao D, Liu B, Yu H L, Hu W Y, Cai M Q 2015 Eur. Phys. J. B 88 75
[22]	Liu B, Wu L J, Zhao Y Q, Wang L Z, Cai M Q 2016 J. Magn. Magn. Mater. 420 218
[23]	Cao D, Liu B, Yu H L, Hu W Y, Cai M Q 2013 Eur. Phys. J. B 86 504
[24]	Zhao Y Q, Liu B, Yu Z L, Ma J M, Wan Q, He P B, Cai M Q 2017 J. Mater. Chem. C 5 5356
[25]	Zhao Y Q, Liu B, Yu Z L, Cao D, Cai M Q 2017 Electrochim. Acta 247 891
[26]	Zhao Y Q, Wang X, Liu B, Yu Z L, Yu H L 2018 Org. Electron. 53 50
[27]	Wu L J, Zhao Y Q, Chen C W, Wang L Z, Liu B, Cai M Q 2016 Chin. Phys. B 25 107202
[28]	Milman V, Refson K, Clark S J, Pickard C J, Yates J R, Gao S P, Hasnip P J, Probert M I J, Perlov A, Segall M D 2010 J. Mol. Struct.: Theochem. 954 22
[29]	Luo Z F, Cen W F, Fan M H, Tang J J, Zhao Y J 2015 Acta Phys. Sin. 64 147102(in Chinese) [骆最芬, 岑伟富, 范梦慧, 汤家俊, 赵宇军 2015 物理学报 64 147102]
[30]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[31]	Zhao L K, Zhao E J, Wu Z J 2013 Acta Phys. Sin. 62 046201(in Chinese) [赵立凯, 赵二俊, 武志坚 2013 物理学报 62 046201]
[32]	Ma L, Yin Y P, Ding X B, Dong C Z 2017 Acta Phys. Sin. 66 063101(in Chinese) [马磊, 殷耀鹏, 丁晓彬, 董晨钟 2017 物理学报 66 063101]
[33]	Suzuki K, Kijima K 2005 Jpn. J. Appl. Phys. 44 2081
[34]	Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi 243 2054
[35]	Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592(in Chinese) [赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 物理学报 56 6592]
[36]	Zhao Y Q, Wu L J, Liu B, Wang L Z, Cai M Q 2016 J. Power Sources 313 96
[37]	Ren C, Li X Y, Luo Q W, Liu R P, Yang Z, Xu L C 2017 Acta Phys. Sin. 66 157101(in Chinese) [任超, 李秀燕, 落全伟, 刘瑞萍, 杨致, 徐利春 2017 物理学报 66 157101]

[1]	Zhao Lin, Liu Guo-Dong, Zhou Xing-Jiang. Angle-resolved photoemission spectroscopy studies on the electronic structure and superconductivity mechanism for high temperature superconductors. Acta Physica Sinica, 2021, 70(1): 017406. doi: 10.7498/aps.70.20201913
[2]	Deng Tao, Yang Hai-Feng, Zhang Jing, Li Yi-Wei, Yang Le-Xian, Liu Zhong-Kai, Chen Yu-Lin. Progress of ARPES study on topological semimetals. Acta Physica Sinica, 2019, 68(22): 227102. doi: 10.7498/aps.68.20191544
[3]	Zhao Lin, Liu Guo-Dong, Zhou Xing-Jiang. Angle-resolved photoemission studies on iron based high temperature superconductors. Acta Physica Sinica, 2018, 67(20): 207413. doi: 10.7498/aps.67.20181768
[4]	Wu Sheng-Yu, Zhang Yun, Bai Hong-Mei, Liang Jin-Ling. First-principle calculation of electronic structures and absorption spectra of lithium niobate crystals doped with Co and Zn ions. Acta Physica Sinica, 2018, 67(18): 184209. doi: 10.7498/aps.67.20180735
[5]	Ren Chao, Li Xiu-Yan, Luo Quan-Wei, Liu Rui-Ping, Yang Zhi, Xu Li-Chun. Electronic structure and optical absorption properties of -AgVO3 with vacancy defects. Acta Physica Sinica, 2017, 66(15): 157101. doi: 10.7498/aps.66.157101
[6]	Ma Lei, Yin Yao-Peng, Ding Xiao-Bin, Dong Chen-Zhong. Structures and properties of Np(NO3)nq (n=16, q=-2+3) coordination compound. Acta Physica Sinica, 2017, 66(6): 063101. doi: 10.7498/aps.66.063101
[7]	Zhao Bai-Qiang, Zhang Yun, Qiu Xiao-Yan, Wang Xue-Wei. First-principles study of the electronic structures and absorption spectrum of Fe:Mg:LiNbO3 crystals. Acta Physica Sinica, 2015, 64(12): 124210. doi: 10.7498/aps.64.124210
[8]	Zhao Feng-Qi, Zhang Min, Li Zhi-Qiang, Ji Yan-Ming. Effects of optical phonon and built-in electric field on the binding energy of bound polarons in a wurtzite In0.19Ga0.81N/GaN quantum well. Acta Physica Sinica, 2014, 63(17): 177101. doi: 10.7498/aps.63.177101
[9]	Wang Wen-Juan, Wang Hai-Long, Gong Qian, Song Zhi-Tang, Wang Hui, Feng Song-Lin. External electric field effect on exciton binding energy in InGaAsP/InP quantum wells. Acta Physica Sinica, 2013, 62(23): 237104. doi: 10.7498/aps.62.237104
[10]	Meng Zhen-Hua, Li Jun-Bin, Guo Yong-Quan, Wang Yi. Correlations between the valence electron structure and melt pointing and cohesive energies of rare earth metals. Acta Physica Sinica, 2012, 61(10): 107101. doi: 10.7498/aps.61.107101
[11]	Deng Yong-He, Liu Jing-Shuo. Formation abilities and electronic properties of Mg-TM-H (TM = Sc, Ti, V, Y, Zr, Nb) crystal. Acta Physica Sinica, 2011, 60(11): 117102. doi: 10.7498/aps.60.117102
[12]	Xu Ben-Fu, Yang Chuan-Lu, Tong Xiao-Fei, Wang Mei-Shan, Ma Xiao-Guang, Wang De-Hua. Geometry, electronic properties and magnetism of FenO+m(n+m=4) clusters. Acta Physica Sinica, 2010, 59(11): 7845-7849. doi: 10.7498/aps.59.7845
[13]	Zhang Jian-Jun, Zhang Hong. A low coverage investigation on Al adsorption on the (111) surface of Pt, Ir and Au. Acta Physica Sinica, 2010, 59(6): 4143-4149. doi: 10.7498/aps.59.4143
[14]	Zhang Zhu-Xia, Zhao Yan-Liang, Yan Xin, Han Pei-De, Liu Xu-Guang, Hao Yu-Ying, Xu Bing-She. First principles calculations of structure and the electronic properties of fullerene derivative phenyl-C71-butyric acid methyl ester. Acta Physica Sinica, 2009, 58(13): 204-S209. doi: 10.7498/aps.58.204
[15]	Wu Yu-Yu, Chen Shi, Gao Xin-Yu, Andrew Thye Shen Wee, Xu Peng-Shou. Synchrotron radiation angle-resolved photoelectron spectroscopy studies of 6H-SiC（0001）-6[KF（]3[KF）]×6[KF（]3[KF）] R30° surface. Acta Physica Sinica, 2009, 58(6): 4288-4294. doi: 10.7498/aps.58.4288
[16]	Huang Dan, Shao Yuan-Zhi, Chen Di-Hu, Guo Jin, Li Guang-Xu. First-principles calculation on the electronic structure and absorption spectrum of the wurtzite Zn1-xMgxO alloys. Acta Physica Sinica, 2008, 57(2): 1078-1083. doi: 10.7498/aps.57.1078
[17]	Yu Wei, Li Ya-Chao, Ding Wen-Ge, Zhang Jiang-Yong, Yang Yan-Bin, Fu Guang-Sheng. Bonding configurations and photoluminescence of amorphous Si nanoparticles in SiNx films. Acta Physica Sinica, 2008, 57(6): 3661-3665. doi: 10.7498/aps.57.3661
[18]	Zhang Yan-Ping, Zhang Feng-Shou, Meng Ke-Lai, Xiao Guo-Qing. Optical absorption spectra of Na5, Na6 and Na7 clusters: a theoretical study. Acta Physica Sinica, 2007, 56(4): 2092-2097. doi: 10.7498/aps.56.2092
[19]	Wang Hong-Yan, Li Xi-Bo, Tang Yong-Jian, Chen Xiao-Hong, Wang Chao-Yang, Zhu Zheng-He. Structures and stabilities of AunXm(n+m=4，X=Cu,　Al,　Y) clusters. Acta Physica Sinica, 2005, 54(8): 3565-3570. doi: 10.7498/aps.54.3565
[20]	Lü Jin, Xu Xiao-Hong, Wu Hai-Shun. Structure and magnetism of 3d series (TM)4 clusters. Acta Physica Sinica, 2004, 53(4): 1050-1055. doi: 10.7498/aps.53.1050

Catalog

Vol. 67, Issue 11 - 2018-06-05

Metrics

Abstract views: 6953
PDF Downloads: 167
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板