Mechanical and thermodynamical stability of BiVO4 polymorphs using first-principles study

doi:10.1088/1674-1056/26/3/036301

Abstract First principles calculations of structural, electronic, mechanical, and thermodynamic properties of different polymorphs of BiVO₄ are performed using Bender-type plane/wave ultrasoft pseudopotentials within the generalized gradient approximation (GGA) in the frame of density functional theory (DFT). The calculated structural and electronic properties are consistent with the previous theoretical and experimental results. The electronic structures reveal that m-BiVO₄, op-BiVO₄, and st-BiVO₄ have indirect band gaps, on the other hand, zt-BiVO₄ has a direct band gap. From the DOS and Mulliken's charge analysis, it is observed that only m-BiVO₄ has 6s² Bi lone pair. Bond population analysis indicates that st-BiVO₄ shows a more ionic nature and a similar result is obtained from the elastic properties. From the elastic properties, it is observed that st-BiVO₄ is more mechanically stable than the others. st-BiVO₄ is more ductile and useful for high electro-optical and electro-mechanical coupling devices. Our calculated thermodynamic properties confirm the similar characteristics found from electronic and elastic properties. m-BiVO₄ is useful as photocatalysts, solid state electrolyte, and electrode and other polymorphs are applicable in electronic device fabrications.

Keywords: BiVO₄ crystal structure lone pair mechanical stability

Received: 09 June 2016
Revised: 07 December 2016
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	71.20.Nr	(Semiconductor compounds)
	74.25.Ld	(Mechanical and acoustical properties, elasticity, and ultrasonic Attenuation)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)

Corresponding Authors: A K M Farid Ul Islam
E-mail: farid_ru@yahoo.com

Cite this article:

A K M Farid Ul Islam, Md Nurul Huda Liton, H M Tariqul Islam, Md Al Helal, Md Kamruzzaman Mechanical and thermodynamical stability of BiVO₄ polymorphs using first-principles study 2017 Chin. Phys. B 26 036301

[1]	Hoffman M R, Martin S T, Choi W and Bahnemann D W 1995 Chem. Rev. 95 69
[2]	Chen X and Mao S S 2007 Chem. Rev. 107 2891
[3]	Kudo A, Omori K and Kato H 1999 J. Am. Chem. Soc. 121 11459
[4]	Yu J and Kudo A 2006 Adv. Funct. Mater. 16 2163
[5]	Tokunaga S, Kato H and Kudao A 200 Chem. Mater. 13 4624
[6]	Zhang L W, Wang Y J, Cheng H Y, Yao W Q and Zhu Y 2009 Adv. Mater. 21 1286
[7]	Amano F, Yamakata A, Nogmi K, Osawa M and B Ohtani 2008 J. Am. Chem. Soc. 130 17650
[8]	Long M, Cai W and Kisch H 2008 Chem. Phys. Lett. 461 102
[9]	Ke D N, Peng J Y, Ma L, Cai P and Dai L 2009 Inorg. Chem. 48 4685
[10]	Abraham F, Debreuille-Gresse M F, Mairesse G and Nowogrocki G 1988 Solid State Ionics 28-30 529
[11]	Baker T L, Faber K T and Readey D W 1991 J. Am. Chem. Soc. 74 1619
[12]	Sleight A W, Chen H Y, Ferretti A and Cox D E 1979 Meter. Res. Bull. 14 1571
[13]	Walsh A, Yan Y, Huda M N, Al-Jassim M M and Wei S H 2009 Chem. Mater. 21 547
[14]	Liu Y, Huang B, Dai Y, Zhang X, Qin X, Jiang M and Whangbo M H 2009 Catal. Commun. 11 210
[15]	Li G, Zhang D and Yu J 2008 Chem. Mater. 20 3983
[16]	Sayama K, Nomura A, Zou Z, Abe R, Abe Y and Arakawa H 2003 Chem. Commun. 16 2908
[17]	Sayama K, Nomura A, Arai T, Sugita T, Abe R, Yanagida M, Oi T, Iwasaki Y, Abe Y and Sugihara H 2006 J. Phys. Chem. B 110 11352
[18]	Dunkle S S, Helmich R J and Suslick K S 2009 J. Phys. Chem. C 113 11980
[19]	Luo H, Mueller A H, McCleskey T M, Burrell A K, Bauer E and Jia Q X 2008 J. Phys. Chem. C 112 6099
[20]	Yu J Q, Zhang Y and Kudo A 2009 J. Solid. State. Chem. 182 223
[21]	Xie Y, Zhu Y, Yan S and Wang S X 2006 Chemistry-A Eueropean Journal 14 1601
[22]	Neves M C and Trindade T 2002 Thin Solid Films 406 93
[23]	Zhou L, Wang W Z, Liu S W, Zhang L S, Xu H L and Zhu W 2006 J Mol Cata. A: Chemical 252 120
[24]	Sun Y, Wu C, Long R, Cui Y, Zhang S and Xie Y 2009 Chem. Cummun. 30 4542
[25]	Sun Y, Xie Y, Wu C and Long R 2010 Cryst. Growth Des. 10 602
[26]	Shang M, Wang W, Sun S, Ren J, Zhou L and Zhang L 2009 J. Phys. Chem. C 113 20228
[27]	Su J, Guo L, Yoriya S and Grimes C A 2010 Cryst. Growth. Des. 10 856
[28]	Yu J and Kudo A 2005 Chem. Lett. 34 850
[29]	Zhang L, Chen D and Jiao X 2006 J. Phys. Chem. B 110 2668
[30]	Xi G and Ye J 2010 Chem. Commun. 46 1893
[31]	Zhao Y, Xie Y, Zhu X, Yan Sand Wang S 2008 Chem. Eur. J. 14 1601
[32]	Zhou L, Wang W and Xu H 2008 Cryst. Growth. Des. 8 728
[33]	Luo H, Mueller A H, McClesky T M, Burrell A K, Bauer E and Jia Q X 2008 J. Phys. Chem. C 112 6099
[34]	Castillo N C, Ding L, Graule T and Pulgarin C 2010 J. Photochem. Photobiol. A: Chem. 216 221
[35]	Yin H, Sun Y, Shi D, Wang X and Wang L 2011 Int. J. Phys. Sci. 6 4287
[36]	Garcia Perez U M, Sepulveda-Guzman S, Martinez-de la Cruz A and Ortiz Mendez U 2011 J Mol Catal A: Chem 335 169
[37]	Yin W J, Wei S H, Al-Jassim M M, Turner J and Yan Y 2011 Phys. Rev. B 83 155102
[38]	Zhou B, Qu J, Zhao X and Liu H 2011 J. Environ. Sci. 23 151
[39]	Kudo A, Ueda K, Kato and Mikami H 1998 Catal. Lett. 53 229
[40]	Kothani S, Koshiko M, Kudo A, Tokumura K, Ishigaki Y, Toriba A, Hayakawa K and Nakagaki R 2003 Appl. Catal. B 46 573
[41]	Kothani S, Hiro J, Yamamoto N, Kudo A, Tokumura K and Nakagaki R 2005 Catal. Commun. 6 185
[42]	Zhang X, Ai Z, Jia F, Zhang L, Fan X and Zou Z 2007 Mater. Chem. Phys. 103 162
[43]	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
[44]	Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
[45]	Paier J, Marsman M and Hummer K 2006 J. Chem. Phys. 125 249901
[46]	Heyd J, Scuseria G E and Ernzerhof M 2006 J. Chem. Phys. 124 219906
[47]	Yuan Y, Huang Y, Ma F, Zhang Z, Wei X and Zhu G 2016 J. Mater. Sci. 51 6662
[48]	Segall M D, Lindan P, Probet M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[49]	Fagan S B, Mota R and Baierle R J 2001 J. Mol. Struct. 539 101
[50]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[51]	Qurashi M M and Bernes W H 1952 Am. Mineralogist 37 423
[52]	Kweon K E and Hwang G S 2012 Phys. Rev. B 86 165209
[53]	Ding K, Chen B, Fang Z and Zhang Y 2013 Theor. Chem. Acc. 132 1352
[54]	Dreyer G and Tillmanns E 1981 Neues. Jb. Miner. 151
[55]	Kweon K E and Hwang G S 2013 Appl. Phys. Lett. 103 131603
[56]	Wu Z J, Zhao E J, Xiang H P, Hao X F and Liu X J 2007 J. Meng. Phys. Rev. B 76 054115
[57]	Jun L Q, Chao Z N, Sheng L F and Tang L Z 2014 Chin. Phys. B 23 047101
[58]	Beckstein O, Klepeis J E, Hart G L W and Pankratow O 2001 Phys. Rev. B 63 134112
[59]	Wallace D C 1972 Thermodynamics of Crystals (New York: Wiley)
[60]	Piskunov S, Heifets E, Eglitis R I and Borstel G 2004 Comput. Mater. Sci. 29 165
[61]	Voigt W 1928 Lehrbuch der Kristallphysik Leipzig: Teubner 574
[62]	Reuss A and Angew Z 1929 Math. Mech. 9 49
[63]	Hill R 1952 Proc. Phys. Soc. A 65 349
[64]	Hill R 1963 J.Mech. Phys. Solids 11 357
[65]	Kumar V, Shrivastava A K and Jha V 2010 J. Phys. Chem. Solids 71 1513
[66]	Pugh S F 1954 Philos. Mag. 45 823
[67]	Jenkins C H and Khanna S K 2005 Mech. Materials 5 62
[68]	Bilal M, Shafiq M, Ahmad I and Khan I 2014 J. Semicond. 35 072001
[69]	Han Y Y, Mei G Z, Duo H H and Qun W 2013 Solids States Sciences 18 17
[70]	Yildirim A, Koc H and Deligoz E 2012 Chin. Phys. B 21 037101
[71]	Yi W, Qing X and Yan Y 2010 J. Cent South Univ. 21 500
[72]	Kleinman L 1962 Phys. Rev. 128 2614
[73]	Harrison W A 1989 Electronic Structure and Properties of Solids (New York: Dovor)
[74]	Sverdlov V 2011 Strain Induced Effects in Advanced MOSFETs (New York: Springer)
[75]	Chen X Q, Niu H, Li D and Li Y 2011 Intermetallic 19 1275
[76]	Shi D M, Wen B and Melnik R 2009 J. Solid State Chem. 128 2664
[77]	Georgobiani A N and Sheykman M K 1986 Physics Compounds (Moscow: AIIBVI Nauka)
[78]	Deligoz E, Ciftci Y O and Jochym P T 2008 Mater. Chem. Phys. 111 29
[79]	Loffe A F 1958 Physics of Semiconductors Infosearch
[80]	Sanditov D S and Belomestnykh V N 2011 Tech. Phys. 56 1619
[81]	Wan C L, Pan W, Xu Q, Qin Y X, Wang J D, Qu Z X and Fang M H 2006 Phys. Rev. B 74 144109
[82]	Skoug E J, Cain J D and Morelli D T 2010 Appl. Phys. Lett. 96 181905

[1]	A new transition metal diphosphide α-MoP₂ synthesized by a high-temperature and high-pressure technique Xiaolei Liu(刘晓磊), Zhenhai Yu(于振海), Jianfu Li(李建福), Zhenzhen Xu(徐真真), Chunyin Zhou(周春银), Zhaohui Dong(董朝辉), Lili Zhang(张丽丽), Xia Wang(王霞), Na Yu(余娜), Zhiqiang Zou(邹志强),Xiaoli Wang(王晓丽), and Yanfeng Guo(郭艳峰). Chin. Phys. B, 2023, 32(1): 018102.
[2]	Site selective 5f electronic correlations in β-uranium Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理). Chin. Phys. B, 2023, 32(1): 017101.
[3]	Structural evolution and molecular dissociation of H₂S under high pressures Wen-Ji Shen(沈文吉), Tian-Xiao Liang(梁天笑), Zhao Liu(刘召), Xin Wang(王鑫), De-Fang Duan(段德芳), Hong-Yu Yu(于洪雨), and Tian Cui(崔田). Chin. Phys. B, 2022, 31(7): 076102.
[4]	Isotropic negative thermal expansion and its mechanism in tetracyanidoborate salt CuB(CN)₄ Chunyan Wang(王春艳), Qilong Gao(高其龙), Andrea Sanson, and Yu Jia(贾瑜). Chin. Phys. B, 2022, 31(6): 066501.
[5]	Temperature-dependent structure and magnetization of YCrO₃ compound Qian Zhao(赵前), Ying-Hao Zhu(朱英浩), Si Wu(吴思), Jun-Chao Xia(夏俊超), Peng-Fei Zhou(周鹏飞), Kai-Tong Sun(孙楷橦), and Hai-Feng Li(李海峰). Chin. Phys. B, 2022, 31(4): 046101.
[6]	Pressure-induced phase transition in transition metal trifluorides Peng Liu(刘鹏), Meiling Xu(徐美玲), Jian Lv(吕健), Pengyue Gao(高朋越), Chengxi Huang(黄呈熙), Yinwei Li(李印威), Jianyun Wang(王建云), Yanchao Wang(王彦超), and Mi Zhou(周密). Chin. Phys. B, 2022, 31(10): 106104.
[7]	Structural and electrical transport properties of charge density wave material LaAgSb₂ under high pressure Bowen Zhang(张博文), Chao An(安超), Xuliang Chen(陈绪亮), Ying Zhou(周颖), Yonghui Zhou(周永惠), Yifang Yuan(袁亦方), Chunhua Chen(陈春华), Lili Zhang(张丽丽), Xiaoping Yang(杨晓萍), and Zhaorong Yang(杨昭荣). Chin. Phys. B, 2021, 30(7): 076201.
[8]	Structure and magnetic properties of RAlSi (R=light rare earth) Tai Wang(王泰), Yongquan Guo(郭永权), and Cong Wang(王聪). Chin. Phys. B, 2021, 30(7): 075102.
[9]	Structural modulation and physical properties of cobalt-doped layered La₂M₅As₃O₂ (M= Cu, Ni) compounds Lei Yang(杨蕾), Yan-Peng Song(宋艳鹏), Jun-Jie Wang(王俊杰), Xu Chen(陈旭), Hui-Jing Du(杜会静), and Jian-Gang Guo(郭建刚). Chin. Phys. B, 2021, 30(7): 076106.
[10]	Pressure-induced anomalous insulating behavior in frustrated iridate La₃Ir₃O₁₁ Chun-Hua Chen(陈春华), Yong-Hui Zhou(周永惠), Ying Zhou(周颖), Yi-Fang Yuan(袁亦方), Chao An(安超), Xu-Liang Chen(陈绪亮), Zhao-Ming Tian(田召明), and Zhao-Rong Yang(杨昭荣). Chin. Phys. B, 2021, 30(6): 067402.
[11]	Novel rubidium polyfluorides with F₃, F₄, and F₅ species Ziyue Lin(林子越), Hongyu Yu(于洪雨), Hao Song(宋昊), Zihan Zhang(张子涵), Tianxiao Liang(梁天笑), Mingyang Du(杜明阳), and Defang Duan(段德芳). Chin. Phys. B, 2021, 30(6): 066102.
[12]	Progress in functional studies of transition metal borides Teng Ma(马腾), Pinwen Zhu(朱品文), and Xiaohui Yu(于晓辉). Chin. Phys. B, 2021, 30(10): 108103.
[13]	Single-molecule mechanical folding and unfolding kinetics of armless mitochondrial tRNA^Arg from Romanomermis culicivorax Yan-Hui Li(李彦慧), Zhen-Sheng Zhong(钟振声), and Jie Ma(马杰). Chin. Phys. B, 2021, 30(10): 108203.
[14]	Ab initio study on crystal structure and phase stability of ZrC₂ under high pressure Yong-Liang Guo(郭永亮), Jun-Hong Wei(韦俊红), Xiao Liu(刘潇), Xue-Zhi Ke(柯学志), and Zhao-Yong Jiao(焦照勇). Chin. Phys. B, 2021, 30(1): 016101.
[15]	Isostructural phase transition-induced bulk modulus multiplication in dopant-stabilized ZrO₂ solid solution Min Wang(王敏), Wen-Shu Shen(沈文舒), Xiao-Dong Li(李晓东), Yan-Chun Li(李延春), Guo-Zhao Zhang(张国召), Cai-Long Liu(刘才龙), Lin Zhao(赵琳), Shu-Peng Lv(吕舒鹏), Chun-Xiao Gao(高春晓), Yong-Hao Han(韩永昊). Chin. Phys. B, 2019, 28(7): 076109.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Mechanical and thermodynamical stability of BiVO4 polymorphs using first-principles study

Cite this article:

Online attention

Mechanical and thermodynamical stability of BiVO₄ polymorphs using first-principles study