Please wait a minute...
Chin. Phys. B, 2017, Vol. 26(5): 057101    DOI: 10.1088/1674-1056/26/5/057101
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Effect of anionic ordering on the electronic and optical properties of BaTaO2N: TB-mBJ density functional calculation

K Bettine1, O Sahnoun1, M Sahnoun1, M Driz2
1 LPQ3M, University Mustapha Stambouli of Mascara, Algeria;
2 University Djilali Liabes of Sidi Bel Abbes, Algeria
Abstract  This report presents a first-principles investigation of the structural, electronic, and optical properties of perovskite oxynitrides BaTaO2N by means of density functional theory (DFT) calculations using the full-potential linearized augmented plane wave (FP-LAPW) method. Three possible structures (P4mm, I4/mmm, and Pmma) are considered according to the TaO4N2 octahedral configurations. The calculated structural parameters are found to be in good agreement with the previous theoretical and experimental results. Moreover, the electronic band structure dispersion, total, and partial densities of electron states are investigated to explain the origin of bandgaps and the contribution of each orbital's species in the valence and the conduction bands. The calculated minimum bandgaps of the P4mm, I4/mmm, and Pmma structures are 1.83 eV, 1.59 eV, and 1.49 eV, respectively. Furthermore, the optical properties represented by the dielectric functions calculated for BaTaO2N show that the I4/mmm phase absorbs the light at a large window in both the visible and UV regions, whereas the other two structures (P4mm and Pmma) are more active in the UV region. Our investigations provide important information for the potential application of this material.
Keywords:  first-principles calculations      perovskite oxynitrides      electronic properties      optical properties  
Received:  01 November 2016      Revised:  15 February 2017      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.20.Nr (Semiconductor compounds)  
  74.25.Gz (Optical properties)  
  74.62.En (Effects of disorder)  
Corresponding Authors:  M Sahnoun     E-mail:  sahnoun_cum@yahoo.fr

Cite this article: 

K Bettine, O Sahnoun, M Sahnoun, M Driz Effect of anionic ordering on the electronic and optical properties of BaTaO2N: TB-mBJ density functional calculation 2017 Chin. Phys. B 26 057101

[1] Kim I M, Woodward P M, Baba-Kishi K Z and Tai C W 2004 Chem. Mater. 16 1267
[2] Jansen M and Letschert H 2000 Nature 404 980
[3] Kasahara A, Nukumizu K, Takata T, Kondo J N, Hara M, Kobayashi H and Domen K J 2003 Phys. Chem. B 107 791
[4] Sato S and White J M 1980 Chem. Phys. Lett. 72 83
[5] Lewis N S and Nocera D G 2006 Proc. Natl. Acad. Sci. USA 103 15729
[6] Lewis N S 2007 Science 315 798
[7] Higashi M, Abe R, Teramura K, Takata T, Ohtani B and Domen K 2008 Chem. Phys. Lett. 452 120
[8] Pinaud B A, Benck J D, Seitz L C, Forman A J, Chen Z, Deutsch T G, James B D, Baum K N, Baum G N, Ardo S, Wang E, Miller H and Jaramillo T F 2013 Energy Environ. Sci. 6 1983
[9] Yang M, Oró-Sole J, Kusmartseva A, Fuertes A and Atteld J P 2010 J. Am. Chem. Soc. 132 4822
[10] Fuertes A 2012 J. Mater. Chem. 22 3293
[11] Page K, Stoltzfus M W, Kim Y I, Proffen T, Woodward P M, Cheetham A K and Seshadri R 2007 Chem. Mater. 19 4037
[12] Zhang Y R, Masubuchi T, Masubuchi Y and Kikkawa S 2011 J. Ceram. Soc. Jpn. 119 581
[13] Hinuma Y, Moriwake H, Zhang Y R, Motohashi T, Kikkawa S and Tanaka I 2012 Chem. Mater. 24 4343
[14] Yang M, Oró-Solé J, Rodgers J A, Jorge A B, Fuertes A, Atteld J P 2011 Nat. Chem. 3 47
[15] Tessier F and Marchand R 2003 Journal of Solid State Chemistry 171 143
[16] Clarke S J, Michie C W and Rosseinsky M J 1999 Journal of Solid State Chemistry 146 399
[17] Marchand R, Pors F, Laurent Y, Regreny O, Lostec J and Haussonne J M 1986 J. Phys. Colloques. 47 C1-901
[18] Pors F, Marchand R, Laurent Y, Bacher P and Roult G 1988 Mater. Res. Bull. 23 1447
[19] Fang C M, de Wijs J A, Orhan E, de With G, de Groot R A, Hintzen H T and Marchand R J 2003 Phys. Chem. Solids 64 281
[20] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K. 2008 Phys. Rev. Lett. 100 136406
[21] Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
[22] Blaha P, Schwarz K, Madsen G K H, Kvanicka D and Luitz J 2001 WIEN2k, an Augmented Plane Wave plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology
[23] Guo S D and Liu B G 2012 J. Magn. Mater. 324 2410
[24] Zahid A, Sajad A, Iftikhar A, Imad K and Rahnamaye A 2013 Phys. B 420 54
[25] Imad K, Iftikhar A, H.A. Rahnamaye A, S. Jalali A, Zahid A and Maqbool M 2013 Comput. Mater. Sci. 77 145
[26] Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
[27] Wolff H and Dronskowski R 2008 J. Comput. Chem. 29 2260
[28] Okoye C M I 2006 Mater. Sci. Eng. B 130 101
[29] Murtaza G, Ahmad I, Maqbool M, Rahnamaye Aliabad H A and Afaq A 2011 Chin. Phys. Lett. 28 117801
[1] Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal
Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Chin. Phys. B, 2023, 32(3): 037103.
[2] Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations
Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Chin. Phys. B, 2023, 32(3): 036803.
[3] Single-layer intrinsic 2H-phase LuX2 (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect
Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(3): 037306.
[4] Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K
Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[5] First-principles prediction of quantum anomalous Hall effect in two-dimensional Co2Te lattice
Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(2): 027101.
[6] Optical and electrical properties of BaSnO3 and In2O3 mixed transparent conductive films deposited by filtered cathodic vacuum arc technique at room temperature
Jian-Ke Yao(姚建可) and Wen-Sen Zhong(钟文森). Chin. Phys. B, 2023, 32(1): 018101.
[7] Theoretical study of M6X2 and M6XX' structure (M = Au, Ag; X,X' = S, Se): Electronic and optical properties, ability of photocatalytic water splitting, and tunable properties under biaxial strain
Jiaqi Li(李嘉琪), Xinlu Cheng(程新路), and Hong Zhang(张红). Chin. Phys. B, 2022, 31(9): 097101.
[8] Bandgap evolution of Mg3N2 under pressure: Experimental and theoretical studies
Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Chin. Phys. B, 2022, 31(6): 066205.
[9] Assessing the effect of hydrogen on the electronic properties of 4H-SiC
Yuanchao Huang(黄渊超), Rong Wang(王蓉), Yiqiang Zhang(张懿强), Deren Yang(杨德仁), and Xiaodong Pi(皮孝东). Chin. Phys. B, 2022, 31(5): 056108.
[10] Evaluation of performance of machine learning methods in mining structure—property data of halide perovskite materials
Ruoting Zhao(赵若廷), Bangyu Xing(邢邦昱), Huimin Mu(穆慧敏), Yuhao Fu(付钰豪), and Lijun Zhang(张立军). Chin. Phys. B, 2022, 31(5): 056302.
[11] Nonlinear optical properties in n-type quadruple δ-doped GaAs quantum wells
Humberto Noverola-Gamas, Luis Manuel Gaggero-Sager, and Outmane Oubram. Chin. Phys. B, 2022, 31(4): 044203.
[12] Tunable electronic properties of GaS-SnS2 heterostructure by strain and electric field
Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Chin. Phys. B, 2022, 31(4): 047102.
[13] Insights into the adsorption of water and oxygen on the cubic CsPbBr3 surfaces: A first-principles study
Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Chin. Phys. B, 2022, 31(4): 046401.
[14] Magnetic proximity effect induced spin splitting in two-dimensional antimonene/Fe3GeTe2 van der Waals heterostructures
Xiuya Su(苏秀崖), Helin Qin(秦河林), Zhongbo Yan(严忠波), Dingyong Zhong(钟定永), and Donghui Guo(郭东辉). Chin. Phys. B, 2022, 31(3): 037301.
[15] First-principles study of stability of point defects and their effects on electronic properties of GaAs/AlGaAs superlattice
Shan Feng(冯山), Ming Jiang(姜明), Qi-Hang Qiu(邱启航), Xiang-Hua Peng(彭祥花), Hai-Yan Xiao(肖海燕), Zi-Jiang Liu(刘子江), Xiao-Tao Zu(祖小涛), and Liang Qiao(乔梁). Chin. Phys. B, 2022, 31(3): 036104.
No Suggested Reading articles found!