无机钙钛矿太阳能电池Cs<sub>2</sub>SnI<sub>6</sub>的电子结构和光学性质的第一性原理研究

卢辉东; 王金龙; 铁生年; 刘杰

doi:10.3788/fgxb20204105.0557

您当前的位置：

首页 >

文章列表页 >

无机钙钛矿太阳能电池Cs₂SnI₆的电子结构和光学性质的第一性原理研究

材料合成及性能 | 更新时间：2020-09-21

- 无机钙钛矿太阳能电池Cs₂SnI₆的电子结构和光学性质的第一性原理研究
- First-principle Study of Electronic and Optical Properties of Inorganic Perovskite Cs₂SnI₆ for Solar Cells
- 发光学报 2020年41卷第5期页码：557-563
- 作者机构：
  
  1.青海大学新能源光伏产业研究中心, 青海西宁 810016
  2.青海大学基础教学研究部, 青海西宁 810016
- 作者简介：
  
  [ "卢辉东 (1987－)，男，宁夏固原人，硕士，助教，2013年于宁夏大学获得硕士学位，主要从事太阳能电池的研究" ]
- 基金信息：
  
  青海省科技计划(2017-ZJ-956Q)
- DOI：10.3788/fgxb20204105.0557
  中图分类号： O469
- 纸质出版日期：2020-5，
  
  收稿日期：2019-10-17，
  
  录用日期：2019-12-18
扫描看全文
卢辉东, 王金龙, 铁生年, 等. 无机钙钛矿太阳能电池Cs₂SnI₆的电子结构和光学性质的第一性原理研究[J]. 发光学报, 2020,41(5):557-563.

Hui-dong LU, Jin-long WANG, Sheng-nian TIE, et al. First-principle Study of Electronic and Optical Properties of Inorganic Perovskite Cs₂SnI₆ for Solar Cells[J]. Chinese Journal of Luminescence, 2020,41(5):557-563.
卢辉东, 王金龙, 铁生年, 等. 无机钙钛矿太阳能电池Cs₂SnI₆的电子结构和光学性质的第一性原理研究[J]. 发光学报, 2020,41(5):557-563. DOI： 10.3788/fgxb20204105.0557.

Hui-dong LU, Jin-long WANG, Sheng-nian TIE, et al. First-principle Study of Electronic and Optical Properties of Inorganic Perovskite Cs₂SnI₆ for Solar Cells[J]. Chinese Journal of Luminescence, 2020,41(5):557-563. DOI： 10.3788/fgxb20204105.0557.

摘要

近年来，Cs

SnI

作为一种无毒性、稳定性好的新型钙钛矿材料应用于太阳能电池中，其电池的光电转换效率由最初不到1%增长到现在的8.5%，使之成为有可能替代铅基钙钛矿太阳能电池的新型太阳能电池。本文采用基于广义密度泛函和杂化密度泛函的第一性原理方法研究了Cs

SnI

的电子结构、光学特性和钙钛矿太阳能电池的光电性能参数。研究结果表明，导带底和价带顶位于同一高对称点Γ而属于直接跃迁型半导体，且电子态主要来自于I-5p轨道和Sn-5s轨道。在近红外和可见光波长范围内有较高的吸收系数，当Cs

SnI

钙钛矿厚度达到10 μm时，吸收率在311~989 nm之间接近100%，不考虑潜在损失的情况下，理论上太阳能电池可获得短路电流为32.86 mA/cm

、开路电压0.91 V、填充因子87.4%、光电转换效率26.1%。为实验上制备高效Cs

SnI

钙钛矿太阳能电池提供了参考。

Abstract

In recent years

SnI

has been used in solar cells as a non-toxic and stable new perovskite material. The power conversion efficiency(PCE) has exceeded 8.5% since the PCE of 1% was first reported in 2014

making the perovskite solar cells the best potential candidate of the new generation solar cells to replace the lead-based perovskite solar cells in the future. The electronic structures and absorption spectra of the defect perovskites Cs

SnI

were investigated by first-principles calcuation using PBE and HSE06 hybrid functional. The results show that optic band gaps based on HSE06 are 1.023 eV for Cs

SnI

at the Γ-point

illustrating a direct band gap. Electronic structures calculations show that the conduction band mainly consists of hybridization between the halogen p orbitals and Sn 5s orbitals

whereas the valence band is composed of the halogen p orbitals.The Cs

SnI

film is adopted as a light absorber layer for a lead-free perovskite solar cell and the power conversion efficiency 26.1% with open-circuit voltage of 0.91 V and short-circuit current of 32.86 mA/cm

is realized by optimizing the perovskite absorber thickness of 10 μm. It provides a reference for the experimental preparation of high-efficiency Cs

SnI

perovskite solar cells.

关键词

第一性原理钙钛矿太阳能电池电子结构光学性质

Keywords

first-principlesperovskite solar cellselectronic structureoptical properties

references

XING G C, MATHEWS N, SUN S Y, et al.. Long-range balanced electron- and hole-transport lengths in organic-inorganic CH3NH3PbI3[J].Science, 2013, 342(6156):344-347.

JEON N J, NOH J H, KIM Y C, et al.. Solvent engineering for high-performance inorganic-organic hybrid perovskite solar cells[J].Nat. Mater., 2014, 13(9):897-903.

YANG W S, NOH J Y, JEON N J, et al.. High-performance photovoltaic perovskite layers fabricated through intramolecular exchange[J].Science, 2015, 348(6240):1234-1237.

QUARTI C, GRANCINI G, MOSCONI E, et al.. The Raman spectrum of the CH3NH3PbI3 hybrid perovskite:interplay of theory and experiment[J].J. Phys. Chem. Lett., 2014, 5(2):279-284.

柴磊, 钟敏.钙钛矿太阳能电池近期进展[J].物理学报, 2016, 65(23):237902-1-15.

CHAI L, ZHONG M. Recent research progress in perovskite solar cells[J].Acta Phys. Sinica, 2016, 65(23):237902-1-15. (in Chinese)

BAIKIE T, FANG Y N, KADRO J M, et al.. Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications[J].J. Mater. Chem. A, 2013, 1(18):5628-5641.

ZHOU H P, CHEN Q, LI G, et al.. Interface engineering of highly efficient perovskite solar cells[J].Science, 2014, 345(6196):542-546.

XI J, WU Z X, XI K, et al.. Initiating crystal growth kinetics of α-HC(NH2)2PbI3 for flexible solar cells with long-term stability[J].Nano Energy, 2016, 26:438-445.

CHUNG I, LEE B, HE J Q, et al.. All-solid-state dye-sensitized solar cells with high efficiency[J].Nature, 2012, 485(7399):486-489.

SHIN H, KIM B M, JANG T, et al.. Surface state-mediated charge transfer of Cs2SnI6 and its application in dye-sensitized solar cells[J]. Adv. Energy Mater., 2019, 9(3):1803243-1-8.

QIU X F, CAO B Q, YUAN S, et al.. From unstable CsSnI3 to air-stable Cs2SnI6:a lead-free perovskite solar cell light absorber with bandgap of 1.48 eV and high absorption coefficient[J].Sol. Energy Mater. Sol. Cells, 2017, 159:227-234.

QIU X F, JIANG Y N, ZHANG H L, et al.. Lead-free mesoscopic Cs2SnI6 perovskite solar cells using different nanostructured ZnO nanorods as electron transport layers[J].Phys. Status Solidi-Rapid Res. Lett., 2016, 10(8):587-591.

KALTZOGLOU A, ANTONIADOU M, KONTOS A G, et al.. Optical-vibrational properties of the Cs2SnX6 (X=Cl, Br, I) defect perovskites and hole-transport efficiency in dye-sensitized solar cells[J].J. Phys. Chem. C, 2016, 120(22):11777-11785.

LEE B, STOUMPOS C C, ZHOU N J, et al.. Air-stable molecular semiconducting iodosalts for solar cell applications:Cs2SnI6 as a hole conductor[J].J. Am. Chem. Soc., 2014, 136(43):15379-15385.

LEE B, EZHUMALAI Y, LEE W, et al.. Cs2SnI6-encapsulated multidye-sensitized all-solid-state solar cells[J].ACS Appl. Mater. Interfaces, 2019, 11(24):21424-21434.

YANG W S, PARK B W, JUNG E H, et al.. Iodide management in formamidinium-lead-halide-based perovskite layers for efficient solar cells[J].Science, 2017, 356(6345):1376-1379.

KRESSE G, FURTHMVLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J].Phys. Rev. B, 1996, 54(16):11169-11186.

PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J].Phys. Rev. Lett., 1996, 77(18):3865-3868.

KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method[J].Phys. Rev. B, 1999, 59(3):1758-1775.

KRUKAU A V, VYDROV O A, IZMAYLOV A F, et al.. Influence of the exchange screening parameter on the performance of screened hybrid functionals[J].J. Chem. Phys., 2006, 125(22):224106-1-5.

HAAS P, TRAN F, BLAHA P. Calculation of the lattice constant of solids with semilocal functionals[J].Phys. Rev. B, 2009, 79(8):085104-1-10.

WERKER W. Die krystallstruktur des Rb2SnJ6 und Cs2SnJ6[J].Recl. Trav. Chim. Pays-Bas, 1939, 58(3):257-258.

WANG G T, WANG D Y, SHI X B. Electronic structure and optical properties of Cs2AX'2X4(A=Ge, Sn, Pb; X', X=Cl, Br, I)[J].AIP Adv., 2015, 5(12):127224-1-7.

XIAO Z W, LEI H C, ZHANG X, et al.. Ligand-hole in[SnI6] unit and origin of band gap in photovoltaic perovskite variant Cs2SnI6[J].Bull. Chem. Soc. Japan, 2015, 88(9):1250-1255.

MAUGHAN A E, GANOSE A M, BORDELON M M, et al.. Defect tolerance to intolerance in the vacancy-ordered double perovskite semiconductors Cs2SnI6 and Cs2TeI6[J].J. Am. Chem. Soc., 2016, 138(27):8453-8464.

HUANG H M, JIANG Z Y, LUO S J. First-principles investigations on the mechanical, thermal, electronic, and optical properties of the defect perovskites Cs2SnX6 (X=Cl, Br, I)[J].Chin. Phys. B, 2017, 26(9):096301-1-8.

RASUKKANNU M, VELAUTHAPILLAI D, VAJEESTON P. A first-principle study of the electronic, mechanical and optical properties of inorganic perovskite Cs2SnI6 for intermediate-band solar cells[J].Mater. Lett., 2018, 218:233-236.

张丽丽, 夏桐, 刘桂安, 等.第一性原理方法研究N-Pr共掺杂ZnO的电子结构和光学性质[J].物理学报, 2019, 68(1):017401-1-9.

ZHANG L L, XIA T, LIU G A, et al.. Electronic and optical properties of n-pr co-doped anatase TiO2 from first-principles[J].Acta Phys. Sinica, 2019, 68(1):017401-1-9. (in Chinese)

QIAO J S, KONG X H, HU Z X, et al.. High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus[J].Nat. Commun., 2014, 5:4475-1-7.

BERMEL P, LUO C Y, ZENG L R, et al.. Improving thin-film crystalline silicon solar cell efficiencies with photonic crystals[J].Opt. Express, 2007, 15(25):16986-17000.

DEWAN R, VASILEV I, JOVANOV V, et al.. Optical enhancement and losses of pyramid textured thin-film silicon solar cells[J].J. Appl. Phys., 2011, 110(1):013101-1-10.

ASTM International. 2012 Annual Book of ASTM Standards [M]. Englewood:ASTM, 2012.

MA X X, LI Z S. The effect of oxygen molecule adsorption on lead iodide perovskite surface by first-principles calculation[J].Appl. Surf. Sci., 2018, 428(2):140-147.

PEEDIKAKKANDY L, NADUVATH J, MALLICK S, et al.. Lead free, air stable perovskite derivative Cs2SnI6 as HTM in DSSCs employing TiO2 nanotubes as photoanode[J].Mater. Res. Bull., 2018, 108(10):113-119.

浏览量

下载量

CSCD

文章被引用时，请邮件提醒。

提交

工具集

关联资源

CdSe_xS_1-x电子学结构及光学性质的第一性原理研究

点缺陷对Al_0.5Ga_0.5N纳米片的电子性质和光学性质影响:第一性原理研究

Zn_1-xMg_xO电子结构及光学性质的第一性原理GGA+U方法研究

Li掺杂ZnO系统的电子结构和光学性质

Co掺杂闪锌矿ZnO的磁性和光学性质

无机钙钛矿太阳能电池Cs2SnI6的电子结构和光学性质的第一性原理研究

First-principle Study of Electronic and Optical Properties of Inorganic Perovskite Cs2SnI6 for Solar Cells

DOI：10.3788/fgxb20204105.0557

摘要

Abstract

关键词

Keywords

references

无机钙钛矿太阳能电池Cs₂SnI₆的电子结构和光学性质的第一性原理研究

First-principle Study of Electronic and Optical Properties of Inorganic Perovskite Cs₂SnI₆ for Solar Cells