Mechanical Properties of Formamidinium Halide Perovskites FABX$_{3}$ (FA=CH(NH$_{2})_{2}$; B=Pb, Sn; X=Br, I) by First-Principles Calculations
Lei Guo, Gang Tang, Jiawang Hong**
School of Aerospace Engineering, Beijing Institute of Technology, Beijing 100081
Abstract ：The mechanical properties of formamidinium halide perovskites FABX$_{3}$ (FA=CH(NH$_{2})_{2}$; B=Pb, Sn; X=Br, I) are systematically investigated using first-principles calculations. Our results reveal that FABX$_{3}$ perovskites possess excellent mechanical flexibility, ductility and strong anisotropy. We shows that the planar organic cation FA$^{+}$ has an important effect on the mechanical properties of FABX$_{3}$ perovskites. In addition, our results indicate that (i) the moduli (bulk modulus $B$, Young's modulus $E$, and shear modulus $G$) of FABBr$_{3}$ are larger than those of FABI$_{3}$ for the same B atom, and (ii) the moduli of FAPbX$_{3}$ are larger than those of FASnX$_{3}$ for the same halide atom. The reason for the two trends is demonstrated by carefully analyzing the bond strength between B and X atoms based on the projected crystal orbital Hamilton population method.
收稿日期: 2019-03-01
出版日期: 2019-04-17
:
62.20.-x
(Mechanical properties of solids)
63.20.dk
(First-principles theory)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
71.20.Nr
(Semiconductor compounds)
[1] Burschka J, Pellet N, Moon S J, Humphry-Baker R, Gao P, Nazeeruddin M K and Grätzel M 2013 Nature 499 316 [2] Heo J H, Im S H, Noh J H, Mandal T N, Lim C S, Chang J A, Lee Y H, Kim H J, Sarkar A, Nazeeruddin M K, Grätzel M and Seok S I 2013 Nat. Photon. 7 486 [3] https://www.nrel.gov/pv/assets/pdfs/pv-efficiency-chart.20181221.pdf [4] Kojima A, Teshima K, Shirai Y and Miyasaka T 2009 J. Am. Chem. Soc. 131 6050 [5] Yang W S, Park B W, Jung E H, Jeon N J, Kim Y C, Lee D U, Shin S S, Seo J, Kim E K, Noh J H and Seok S I 2017 Science 356 1376 [6] Liu M Z, Johnston M B and Snaith H J 2013 Nature 501 395 [7] Shi D, Adinolfi V, Comin R, Yuan M J, Alarousu E, Buin A, Chen Y, Hoogl, S, Rothenberger A, Katsiev K, Losovyj Y, Zhang X, Dowben P A, Mohammed O F, Sargent E H and Bakr O M 2015 Science 347 519 [8] Jiang M, Deng N H, Wang L, Xie H M and Qiu Y Q 2018 Chin. Phys. B 27 67102 [9] Rolston N, Bush K A, Printz A D, Gold-Parker A, Ding Y C, Toney M F, McGehee M D and Dauskardt R H 2018 Adv. Energy Mater. 8 1802139 [10] Zhao J J, Deng Y H, Wei H T, Zheng X P, Yu Z H, Shao Y C, Shield J E and Huang J S 2017 Sci. Adv. 3 eaao5616 [11] Feng J 2014 APL Mater. 2 081801 [12] Roknuzzaman M, Ostrikov K, Wasalathilake K C, Yan C, Wang H X and Tesfamichael T 2018 Org. Electron. 59 99 [13] Ferreira A C, Letoublon A, Paofai S, Raymond S, Ecolivet C, Ruffle B, Cordier S, Katan C, Saidaminov M I, Zhumekenov A A, Bakr O M, Even J and Bourges P 2018 Phys. Rev. Lett. 121 085502 [14] Sun S J, Fang Y N, Kieslich G, White T J and Cheetham A K 2015 J. Mater. Chem. A 3 18450 [15] Sun S J, Isikgor F H, Deng Z Y, Wei F X, Kieslich G, Bristowe P D, Ouyang J Y and Cheetham A K 2017 ChemSusChem 10 3740 [16] Eperon G E, Bryant D, Troughton J, Stranks S D, Johnston M B, Watson T, Worsley D A and Snaith H J 2015 J. Phys. Chem. Lett. 6 129 [17] Eperon G E, Stranks S D, Menelaou C, Johnston M B, Herz L M and Snaith H J 2014 Energy Environ. Sci. 7 982 [18] Zhang Y Y, Chen S Y, Xu P, Xiang H J, Gong X G, Walsh A and Wei S H 2018 Chin. Phys. Lett. 35 036104 [19] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133 [20] Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15 [21] Blöchl P E 1994 Phys. Rev. B 50 17953 [22] Ahmad S, Kanaujia P K, Niu W, Baumberg J J and Vijaya Prakash G 2014 ACS Appl. Mater. Interfaces 6 10238 [23] Lee K, Murray E D, Kong L Z, Lundqvist B I and Langreth D C 2010 Phys. Rev. B 82 081101 [24] Deringer V L, Tchougréeff A and Dronskowski R 2011 J. Phys. Chem. A 115 5461 [25] Maintz S, Deringer V L, Tchougréeff A L and Dronskowski R 2016 J. Comput. Chem. 37 1030 [26] Yvon L P and Paul S 2002 Phys. Rev. B 65 104104 [27] Weller M T, Weber O J, Frost J M and Walsh A 2015 J. Phys. Chem. Lett. 6 3209 [28] Geng W, Zhang L, Zhang Y N, Lau W M and Liu L M 2014 J. Phys. Chem. C 118 19565 [29] Jong U G, Yu C J, Ri G C, McMahon A P, Harrison N M, Barnes P R F and Walsh A 2018 J. Mater. Chem. A 6 1067 [30] Hanusch F C, Wiesenmayer E, Mankel E, Binek A, Angloher P, Fraunhofer C, Giesbrecht N, Feckl J M, Jaegermann W, Johrendt D, Bein T and Docampo P 2014 J. Phys. Chem. Lett. 5 2791 [31] Mitzi D B and Liang K 1997 J. Solid State Chem. 134 376 [32] Ferrara C, Patrini M, Pisanu A, Quadrelli P, Milanese C, Tealdi C and Malavasi L 2017 J. Mater. Chem. A 5 9391 [33] Wang J F, Fu X N and Wang J T 2017 Chin. Phys. B 26 106301 [34] Ding Y C, Chen M, Gao X Y and Jiang M H 2012 Chin. Phys. B 21 067101 [35] Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 76 054115 [36] Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J and Eriksson O 1998 J. Appl. Phys. 84 4891 [37] Pugh S F 1954 The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science 45 823 [38] Ranganathan S I and Ostoja-Starzewski M 2008 Phys. Rev. Lett. 101 055504 [39] Tang G, Yang C, Stroppa A, Fang D N and Hong J W 2017 J. Chem. Phys. 146 224702 [40] Roknuzzaman M, Ostrikov K, Wang H X, Du A J and Tesfamichael T 2017 Sci. Rep. 7 14025 [41] Allred A L 1961 J. Inorg. Nucl. Chem. 17 215 [42] Amat A, Mosconi E, Ronca E, Quarti C, Umari P, Nazeeruddin M K, Grätzel M and de Angelis F 2014 Nano Lett. 14 3608 [43] Kato M, Fujiseki T, Miyadera T, Sugita T, Fujimoto S, Tamakoshi M, Chikamatsu M and Fujiwara H 2017 J. Appl. Phys. 121 115501 [44] Shen P F, Nie K Q, Sun X H, Liu L J and McLeod J A 2016 Physica Status Solidi (RRL)–Rapid Res. Lett. 10 677
[1]
.
[2]
.
[3]
.
[4]
.
[5]
.
[6]
.
[7]
.
[8]
.
[9]
.
[10]
.
[11]
.
[12]
.
[13]
.
[14]
.
[15]
.
2019, Vol. 36 
