Electronic Structure and Visible-Light Absorption of Transition Metals (TM=Cr, Mn, Fe, Co) and Zn-Codoped SrTiO: a First-Principles Study
-
Abstract
First-principles calculations are performed on the influence of transition metal (TM=Cr, Mn, Fe, Co) as codopants on the electronic structure and visible-light absorption of Zn-doped SrTiO. The calculated results show that (Zn,Mn)-codoped SrTiO requires the smallest formation energy in four codoping systems. The structures of the codoped systems display obvious lattice distortion, inducing a phase transition from cubic to rhombohedral after codoping. Some impurity Cr, Mn and Co 3 states appear below the bottom of conduction band and some Fe 3 states are located above the top of valence band, which leads to a significant narrowing of band gap after transition metal codoping. The enhancement of visible-light absorption are observed in transition metals (TM=Cr, Mn, Fe, Co) and Zn codoped SrTiO systems. The prediction calculations suggested that the (Zn,Mn)- and (Zn,Co)-codoped SrTiO could be the desirable visible-light photocatalysts. -
-
References
[1] Hoffmann M R et al. 1995 Chem. Rev. 95 69 doi: 10.1021/cr00033a004[2] Opoku F et al. 2017 ChemistrySelect 2 6304 doi: 10.1002/slct.201700886[3] Reunchan P et al. 2013 J. Mater. Chem. A 1 4221 doi: 10.1039/c2ta00450j[4] Wang C et al. 2014 Int. J. Hydrogen Energy 39 12507 doi: 10.1016/j.ijhydene.2014.06.059[5] Chao Z et al. 2015 Int. J. Hydrogen Energy 40 1343 doi: 10.1016/j.ijhydene.2014.09.141[6] Li P et al. 2014 Int. J. Photoenergy 2014 380421 doi: 10.1155/2014/380421[7] Modak B et al. 2014 Phys. Chem. Chem. Phys. 16 24527 doi: 10.1039/C4CP02856B[8] Zhang C et al. 2017 RSC Adv. 7 16282 doi: 10.1039/C6RA27840J[9] Wang C et al. 2014 Solid State Commun. 181 5 doi: 10.1016/j.ssc.2013.11.026[10] Tonda S et al. 2014 Phys. Chem. Chem. Phys. 16 23819 doi: 10.1039/C4CP02963A[11] Wang G Y et al. 2010 J. Fuel Chem. Technol. 38 502 doi: 10.1016/S1872-58131060042-4[12] Zou J P et al. 2012 Int. J. Hydrogen Energy 37 17068 doi: 10.1016/j.ijhydene.2012.08.133[13] Li P et al. 2014 RSC Adv. 4 47615 doi: 10.1039/C4RA06630H[14] Zhou X et al. 2011 J. Phys. Chem. C 115 8305 doi: 10.1021/jp200022x[15] Cai F et al. 2015 RSC Adv. 5 21290 doi: 10.1039/C4RA13821J[16] Yun J N et al. 2010 Chin. Phys. B 19 017101 doi: 10.1088/1674-1056/19/1/017101[17] Segall M et al. 2005 Z. Kristallogr. 220 567[18] Lutfalla S et al. 2011 J. Chem. Theory Comput. 7 2218 doi: 10.1021/ct200202g[19] Wang L et al. 2006 Phys. Rev. B 73 195107 doi: 10.1103/PhysRevB.73.195107[20] Li Y J et al. 2011 Intermetallics 19 793 doi: 10.1016/j.intermet.2010.11.020[21] Mitchell R H et al. 2000 Phys. Chem. Miner. 27 583 doi: 10.1007/s002690000103[22] Guo Y Y et al. 2015 Chin. Phys. B 24 127701 doi: 10.1088/1674-1056/24/12/127701[23] Swamy V et al. 2006 Appl. Phys. Lett. 88 243103 doi: 10.1063/1.2213956[24] Li X H et al. 2012 Int. J. Photoenergy 2012 203529 doi: 10.1155/2012/203529[25] Xie T H et al. 2008 J. Phys. Chem. C 112 9753 doi: 10.1021/jp711797a -
Related Articles
[1] CAO Can, CHEN Ling-Na, JIA Shu-Ting, ZHANG Dan, XU Hui. First-Principles Study on Electronic Structures and Optical Properties of Doped Ag Crystal [J]. Chin. Phys. Lett., 2012, 29(3): 037101. doi: 10.1088/0256-307X/29/3/037101 [2] SUN Hong-Guo, ZHOU Zhong-Xiang, YUAN Cheng-Xun, YANG Wen-Long, WANG He. Structural, Electronic and Optical Properties of KTa0.5Nb0.5O3 Surface: A First-Principles Study [J]. Chin. Phys. Lett., 2012, 29(1): 017303. doi: 10.1088/0256-307X/29/1/017303 [3] PAN Li-Jun, CHEN Wei-Guang, ZHANG Rui-Qin, HU Xing, JIA Yu. Influence of High Atomic Hydrogenation on the Electronic Structure of Zigzag Carbon Nanotubes: A First-Principles Study [J]. Chin. Phys. Lett., 2010, 27(7): 077304. doi: 10.1088/0256-307X/27/7/077304 [4] LI Deng-Feng, XIAO Hai-Yan, XUE Shu-Wen, YANG Li, ZU Xiao-Tao. Surface Structure and Electronic Property of InP(001)-(2×1)S Surface: A First-Principles Study [J]. Chin. Phys. Lett., 2010, 27(4): 046802. doi: 10.1088/0256-307X/27/4/046802 [5] LI Guan-Nan, JIN Ying-Jiu. First-Principles Study on the Half-Metallicity of Half-Heusler Alloys: XYZ (X=Mn, Ni; Y=Cr, Mn; Z=As, Sb) [J]. Chin. Phys. Lett., 2009, 26(10): 107101. doi: 10.1088/0256-307X/26/10/107101 [6] JIANG Xiao-Shu, MI Shu, SUN Peng-Jun, LU Yuan, LIANG Jiu-Qing. Bulk Modulus and Electronic Band Structure of ZnGa2X4(X=S,Se): a First-Principles Study [J]. Chin. Phys. Lett., 2009, 26(7): 077102. doi: 10.1088/0256-307X/26/7/077102 [7] ZHANG Chang-Wen, ZHANG Zhong, WANG Shao-Qing, LI Hua, DONG Jian-Min, XING Nai-Sheng, GUO Yong-Quan, LI Wei. First-Principles Study of Electronic Structure of the Laves Phase ZrFe2 [J]. Chin. Phys. Lett., 2007, 24(2): 524-526. [8] CHEN Teng, LIU Ting-Yu, ZHANG Qi-Ren, LI Fang-Fei, YI Zhi-Jun, TIAN Dong-Sheng, ZHANG Xiu-Yan. First-Principles Study on the Electronic Structures for Y3+:PbWO₄ Crystals [J]. Chin. Phys. Lett., 2006, 23(12): 3323-3326. [9] WANG Yuan-Xu, WANG Chun-Lei, ZHAO Ming-Lei, ZHANG Jia-Liang. First Principles Study on Electronic Structure of PbFe0.5Nb0.5O3 [J]. Chin. Phys. Lett., 2005, 22(2): 469-471. [10] ZHANG Zhi-peng, SHEN Yao-wen, HUANG Mei-chun. First-Principles Electronic Structure of Cu+ Luminescence Centers in Cu-Doped ZnS [J]. Chin. Phys. Lett., 1998, 15(8): 591-593.
DownLoad: