Theoretical investigation on structure and optoelectronic performance of two-dimensional fluorbenzidine perovskites

Sui Guo-Min; Yan Gui-Jun; Yang Guang; Zhang Bao; Feng Ya-Qing

doi:10.7498/aps.71.20220802

Abstract

Two-dimensional lead halide perovskite solar cell has shown great potential applications because of its relatively high stability in comparison with normal three-dimensional perovskite. More and more two-dimensional lead halide perovskites are used as absorbers in solar cells, but theoretical study on the structure-performance relationship of two-dimensional lead halide perovskites is still lacking. Therefore, starting form 3 kinds of fluorobenzylamine perovskites, first-principle calculations are carried out. By comparing their crystal structures, non-covalent interactions, formation energy, band structures, exciton binding energy, carrier mobilities of theses perovskites, and short-circuit current densities of their corresponding solar cells, the influences caused by organic spacers on the structural and electronic properties are studied. This research shows that the more negative the formation energy, the higher the stability of the optoelectronic device is, and the smaller the exciton binding energy, the larger the short-circuit current of the optoelectronic device is. A relationship for quantitative prediction of short-circuit current is proposed, and substitution with electron-withdrawing groups at the end of the spacer is expected to improve both the stability and short-circuit current density of optoelectronic device. The research results of this work can contribute to the design of new perovskite solar cells with high conversion efficiency.

Keywords:

Authors and contacts

1.
School of Chemical Engineering and Technology, Tianjin University, Tianjin 300350, China
2.
Tianjin Co-Innovation Center of Chemical Science and Engineering, Tianjin University, Tianjin 300720, China

Corresponding author: Zhang Bao, baozhang@tju.edu.cn ; Feng Ya-Qing, yqfeng@tju.edu.cn

Funds: Project supported by the National Key Research and Development Program of China (Grant No. 2020YFB0408002).

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Cited By

图 1 优化后的晶体结构图　(a) PMA₂PbI₄; (b) oFPMA₂PbI₄; (c), (d) pFPMA₂PbI₄

Figure 1. The optimized crystal structures: (a) PMA₂PbI₄; (b) oFPMA₂PbI₄; (c), (d) pFPMA₂PbI₄.

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图 2 NCI等值面图. 蓝色和绿色的等值面分别代表强的和中等强度的弱相互作用, 红色等值面代表斥力　(a) PMA₂PbI₄; (b) oFPMA₂PbI₄; (c) pFPMA₂PbI₄

Figure 2. Isosurface NCI plots of (a) PMA₂PbI₄, (b) oFPMA₂PbI₄ and (c) pFPMA₂PbI₄. The isosurfaces are coloured in blue, green and red. Blue and green isosurfaces represent strong and medium-to-weak interactions, while red represents repulsive interactions.

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图 3 能带结构图　(a) PMA₂PbI₄; (b) oFPMA₂PbI₄; (c) pFPMA₂PbI₄

Figure 3. Band structures of (a) PMA₂PbI₄; (b) PEA₂PbI₄; (c) oFPEA₂PbI₄.

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表 1 氟苯甲胺钙钛矿晶格常数、Pb-I键键长和形成能

Table 1. Lattice constants, Pb-I bond lengths and formation energies of fluoroaniline perovskites.

体系	a/Å	b/Å	平均Pb—I键键长/Å	形成能/(kJ·mol^–1)
PMA₂PbI₄	8.42[8.63]	9.05[9.13]	3.19[3.20]	–332
oFPMA₂PbI₄	8.38[8.70]	8.94[9.16]	3.17[3.21]	–315
pFPMA₂PbI₄	8.35[8.70]	8.67[9.24]	3.17[3.21]	–338
注: 方括号中为实验数据. 由图1可以看出, 三种钙钛矿具有相同的晶体结构, 其间隔基呈人字形排列, 氟化位置的改变并不影响间隔基的排列方式. 这一现象与氟苯乙胺钙钛矿有所不同, 在氟苯乙胺钙钛矿的实验中, 氟化位置的不同使间隔基呈现多种排列方式^[19]. 造成这种区别的原因在于, 氟苯乙铵的苯环侧链长, 苯环可以旋转, 使间隔基具有多种排列方式. 而氟苯甲铵的侧链短, 苯环的旋转受到了甲铵基的限制, 由于甲铵基朝向[PbI₆]^4-无机八面体赤道面的I原子, 因此氟苯甲铵的位置和取向不能够轻易发生变动, 使得氟化位置无法改变间隔基的排列方式. 此外, 由于苯环侧链长度的差异, 氟苯乙铵中的苯环趴伏在无机八面体上, 而氟苯甲铵中的苯环几乎直立在无机八面体的空隙中, 缺乏苯环与I原子的相互作用, 使得氟苯甲胺钙钛矿的稳定性逊色于氟苯乙胺钙钛矿, 但间隔基排列方式的固定避免了氟苯甲胺钙钛矿产生间隔基取向紊乱的现象^[19], 从而确保其光电性能.

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表 2 氟苯甲胺钙钛矿激子结合能、载流子折合质量、介电常数以及对应器件的短路电流密度

Table 2. The calculated exciton binding energies, carrier-reduced masses, dielectric constants of fluoroaniline perovskites and short circuit current densities of the corresponding devices.

体系	激子结合能/meV	载流子折合质量/m₀	介电常数	短路电流密度/(mA·cm^–2)
PMA₂PbI₄	254	0.110	2.42	15.64
oFPMA₂PbI₄	260	0.114	2.43	12.79
pFPMA₂PbI₄	228	0.114	2.60	17.84

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表 3 氟苯甲胺钙钛矿的载流子迁移率

Table 3. The calculated carrier mobilities of fluoroaniline perovskites.

体系	电子/空穴迁移率 /(cm²·V^–1·s^–1)		平均电子迁移率/(cm²·V^–1·s^–1)
体系	[1 0 0]	[0 1 0]	平均电子迁移率/(cm²·V^–1·s^–1)
PMA₂PbI₄	1798/112	138/117	256
oFPMA₂PbI₄	2152/107	121/123	229
pFPMA₂PbI₄	6054/147	60/107	119
注: 使用调和平均数计算平均电子迁移率.

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表 4 回归结果

Table 4. Regression results.

参数	回归系数	标准差	t检验 p 值	F检验 p 值
a	67	7.1	0.003	0.0096
b	–0.23	0.033	0.006
c	0.19	0.051	0.032

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表 A1 氟苯甲胺钙钛矿的晶格常数和空间群

Table A1. The lattice constants and space groups of fluoroaniline perovskites.

体系	a/Å	b/Å	c/Å	α/(°)	β/(°)	γ/(°)	V/Å³	空间群
PMA₂PbI₄	8.4216	9.0458	35.4988	90.0000	90.2879	90.0000	2704.3	P1
oFPMA₂PbI₄	8.3798	8.9357	35.7913	90.0001	91.1255	90.0000	2679.5	P1
pFPMA₂PbI₄	8.3543	8.6668	32.1230	90.0165	94.2669	89.9990	2319.4	P1

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表 A2 PMA₂PbI₄的原子坐标

Table A2. Coordinates of atoms within PMA₂PbI₄.

原子	x	y	z	原子	x	y	z
C1	0.51717	0.55489	0.58411	H14	0.9406	0.1811	0.42597
C2	0.55366	0.518	0.62436	H15	0.90045	0.05108	0.46057
C3	0.6666	0.40972	0.63252	H16	0.80301	0.04595	0.4208
C4	0.70092	0.37303	0.66976	H17	0.28947	0.21097	0.3243
C5	0.50874	0.5523	0.69118	H18	0.94737	0.89128	0.28593
C6	0.62202	0.44457	0.6991	H19	0.1494	0.08341	0.27174
C7	0.47453	0.58909	0.65387	H20	0.88719	0.82566	0.35248
C8	0.01717	0.94511	0.41589	H21	0.38406	0.45023	0.4338
C9	0.05366	0.982	0.37564	H22	0.53383	0.32753	0.41889
C10	0.1666	0.09028	0.36748	H23	0.2711	0.64492	0.39045
C11	0.20092	0.12697	0.33024	H24	0.5594	0.6811	0.42597
C12	0.00874	0.9477	0.30882	H25	0.59955	0.55108	0.46057
C13	0.12202	0.05543	0.3009	H26	0.69699	0.54595	0.4208
C14	0.97453	0.91091	0.34613	H27	0.21053	0.71097	0.3243
C15	0.48283	0.44511	0.41589	H28	0.55263	0.39128	0.28593
C16	0.44634	0.482	0.37564	H29	0.3506	0.58341	0.27174
C17	0.3334	0.59028	0.36748	H30	0.61281	0.32566	0.35248
C18	0.29908	0.62697	0.33024	H31	0.88406	0.04977	0.5662
C19	0.49126	0.4477	0.30882	H32	0.03383	0.17247	0.58111
C20	0.37798	0.55543	0.3009	H33	0.7711	0.85508	0.60955
C21	0.52547	0.41091	0.34613	H34	0.0594	0.8189	0.57403
C22	0.98283	0.05489	0.58411	H35	0.09955	0.94892	0.53943
C23	0.94634	0.018	0.62436	H36	0.19699	0.95405	0.5792
C24	0.8334	0.90972	0.63252	H37	0.71053	0.78903	0.6757
C25	0.79908	0.87303	0.66976	H38	0.05263	0.10872	0.71407
C26	0.99126	0.0523	0.69118	H39	0.8506	0.91659	0.72826
C27	0.87798	0.94457	0.6991	H40	0.11281	0.17434	0.64752
C28	0.02547	0.08909	0.65387	I1	0.04189	0.52535	0.59029
H1	0.61594	0.54977	0.5662	I2	0.2009	0.19417	0.49275
H2	0.46617	0.67247	0.58111	I3	0.54189	0.97465	0.40971
H3	0.7289	0.35508	0.60955	I4	0.7009	0.30583	0.50725
H4	0.4406	0.3189	0.57403	I5	0.95811	0.47465	0.40971
H5	0.40045	0.44892	0.53943	I6	0.7991	0.80583	0.50725
H6	0.30301	0.45405	0.5792	I7	0.45811	0.02535	0.59029
H7	0.78947	0.28903	0.6757	I8	0.2991	0.69417	0.49275
H8	0.44737	0.60872	0.71407	N1	0.40969	0.436	0.5683
H9	0.6494	0.41659	0.72826	N2	0.90969	0.064	0.4317
H10	0.38719	0.67434	0.64752	N3	0.59031	0.564	0.4317
H11	0.11594	0.95023	0.4338	N4	0.09031	0.936	0.5683
H12	0.96617	0.82753	0.41889	Pb1	0	0.5	0.5
H13	0.2289	0.14492	0.39045	Pb2	0.5	0	0.5

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表 A3 oFPMA₂PbI₄的原子坐标

Table A3. Coordinates of atoms within oFPMA₂PbI₄.

原子	x	y	z	原子	x	y	z
C1	0.97272	0.42186	0.34429	H14	0.47991	0.16751	0.58306
C2	0.00262	0.45129	0.30696	H15	0.62368	0.03074	0.56934
C3	0.11933	0.55545	0.29847	H16	0.40004	0.94859	0.54165
C4	0.20308	0.62829	0.327	H17	0.29985	0.95755	0.58088
C5	0.1708	0.59565	0.36416	H18	0.43315	0.81415	0.57534
C6	0.05535	0.4906	0.37357	H19	0.06506	0.60701	0.71463
C7	0.02251	0.45422	0.41357	H20	0.85522	0.4204	0.73068
C8	0.47272	0.07814	0.65571	H21	0.7064	0.28985	0.67958
C9	0.50263	0.04871	0.69304	H22	0.76321	0.34938	0.61344
C10	0.61933	0.94455	0.70153	H23	0.0201	0.66751	0.58306
C11	0.70308	0.87171	0.673	H24	0.87632	0.53075	0.56934
C12	0.6708	0.90435	0.63584	H25	0.09996	0.44859	0.54165
C13	0.55535	0.0094	0.62643	H26	0.20015	0.45755	0.58088
C14	0.52252	0.04578	0.58643	H27	0.06685	0.31415	0.57534
C15	0.02728	0.57814	0.65571	H28	0.56506	0.89299	0.28537
C16	0.99738	0.54871	0.69304	H29	0.35522	0.0796	0.26932
C17	0.88067	0.44455	0.70153	H30	0.2064	0.21015	0.32042
C18	0.79692	0.37171	0.673	H31	0.26321	0.15062	0.38656
C19	0.8292	0.40435	0.63584	H32	0.5201	0.83249	0.41694
C20	0.94465	0.5094	0.62643	H33	0.37632	0.96925	0.43066
C21	0.97749	0.54578	0.58643	H34	0.59997	0.05141	0.45835
C22	0.52728	0.92186	0.34429	H35	0.70015	0.04245	0.41912
C23	0.49738	0.95129	0.30696	H36	0.56685	0.18585	0.42466
C24	0.38067	0.05545	0.29847	F1	0.85786	0.32118	0.35266
C25	0.29692	0.12829	0.327	F2	0.35786	0.17882	0.64734
C26	0.3292	0.09565	0.36416	F3	0.14214	0.67882	0.64734
C27	0.44465	0.9906	0.37357	F4	0.64214	0.82118	0.35266
C28	0.47749	0.95422	0.41357	I1	0.53033	0.47436	0.41067
H1	0.93494	0.39299	0.28537	I2	0.30729	0.18552	0.49512
H2	0.14478	0.5796	0.26932	I3	0.03033	0.02564	0.58933
H3	0.2936	0.71015	0.32042	I4	0.80729	0.31448	0.50488
H4	0.23679	0.65062	0.38656	I5	0.46967	0.52564	0.58933
H5	0.9799	0.33249	0.41694	I6	0.69271	0.81448	0.50488
H6	0.12368	0.46925	0.43066	I7	0.96967	0.97436	0.41067
H7	0.90004	0.55141	0.45835	I8	0.19271	0.68552	0.49512
H8	0.79985	0.54245	0.41912	N1	0.90727	0.56611	0.42973
H9	0.93315	0.68585	0.42466	N2	0.40727	0.9339	0.57027
H10	0.43494	0.10701	0.71463	N3	0.09273	0.43389	0.57027
H11	0.64478	0.9204	0.73068	N4	0.59273	0.06611	0.42973
H12	0.7936	0.78985	0.67958	Pb1	0.5	0.5	0.5
H13	0.73679	0.84938	0.61344	Pb2	0	0	0.5

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表 A4 pFPMA₂PbI₄的原子坐标

Table A4. Coordinates of atoms within pFPMA₂PbI₄.

原子	x	y	z	原子	x	y	z
I1	0.43998	0.49329	0.60085	H24	0.222	0.91848	0.25715
I2	0.07098	0.33645	0.49607	H25	0.17257	0.90258	0.33308
I3	0.35163	0.54478	0.3987	H26	0.20598	0.02654	0.40327
I4	0.71978	0.69941	0.50336	H27	0.35886	0.16774	0.41412
I5	0.85083	0.99328	0.39911	H28	0.93079	0.60433	0.44934
I6	0.22003	0.83635	0.50392	H29	0.91473	0.71294	0.40637
I7	0.93937	0.04487	0.60125	H30	0.06	0.57621	0.41199
I8	0.57128	0.19934	0.49664	H31	0.6696	0.63041	0.33122
Pb1	0.39566	0.51785	0.49982	H32	0.72093	0.60266	0.25562
Pb2	0.89544	0.01789	0.50014	H33	0.08874	0.26613	0.28799
F1	0.8574	0.59929	0.77335	H34	0.03749	0.2931	0.36323
F2	0.35379	0.91958	0.77233	H35	0.84862	0.37588	0.41492
F3	0.43329	0.09867	0.22666	H36	0.70462	0.52402	0.40267
F4	0.93524	0.4196	0.22759	C1	0.93788	0.57312	0.6482
N1	0.85283	0.43786	0.58256	C2	0.82255	0.675	0.66192
N2	0.35046	0.10108	0.58261	C3	0.79449	0.68504	0.70405
N3	0.43798	0.93789	0.41745	C4	0.88414	0.59105	0.73208
N4	0.94071	0.60122	0.41737	C5	1.00048	0.4892	0.71972
H1	0.86487	0.4342	0.55066	C6	0.02674	0.48097	0.67738
H2	0.73234	0.45931	0.58741	C7	0.96141	0.55953	0.60253
H3	0.88169	0.32725	0.59393	C8	0.4389	0.96453	0.64786
H4	0.75407	0.74796	0.63941	C9	0.52799	0.05126	0.67825
H5	0.70514	0.76388	0.71502	C10	0.50017	0.03661	0.72038
H6	0.06846	0.41876	0.74288	C11	0.3819	0.93418	0.73127
H7	0.11791	0.40251	0.66695	C12	0.29166	0.8457	0.70198
H8	0.08482	0.52648	0.59676	C13	0.32154	0.86187	0.66012
H9	0.93199	0.6677	0.5859	C14	0.46457	0.98378	0.60245
H10	0.36072	0.10414	0.55065	C15	0.35286	0.073	0.35181
H11	0.37635	0.21281	0.59363	C16	0.46834	0.17466	0.33809
H12	0.2311	0.07612	0.58791	C17	0.49638	0.18451	0.29595
H13	0.6206	0.13035	0.66896	C18	0.40657	0.09057	0.26793
H14	0.56837	0.10266	0.7445	C19	0.29009	0.98893	0.2803
H15	0.20074	0.76623	0.71181	C20	0.26385	0.98087	0.32265
H16	0.25291	0.7931	0.63663	C21	0.32939	0.05954	0.39749
H17	0.44251	0.87572	0.58511	C22	0.85149	0.4646	0.35216
H18	0.58643	0.02384	0.59748	C23	0.76207	0.55131	0.32184
H19	0.42596	0.93425	0.44934	C24	0.78939	0.53661	0.27967
H20	0.55846	0.95934	0.41259	C25	0.9075	0.43417	0.26868
H21	0.40913	0.82727	0.40607	C26	0.99801	0.34566	0.2979
H22	0.53694	0.24759	0.36059	C27	0.96863	0.36187	0.3398
H23	0.58585	0.26318	0.28498	C28	0.82637	0.48392	0.3976

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