甲胺铅碘钙钛矿物性及制备过程的分子模拟

陈超¹ 赵伶玲¹ 王镜凡¹

References

[1]GAO P,GRATZEL M,NAZEERUDDIN M K.Organohalide lead perovskites for photovoltaic applications[J].Energy&Environmental Science,2014,7(8):2448-2463.

[2]KOJIMA A,TESHIMA K,SHIRAI Y,et al.Organometal halide perovskites as visible-light sensitizers for photovoltaic cells[J].Journal of the American Chemical Society,2009,131(17):6050-6051.

[3]HODES G.Perovskite-based solar cells[J].Science,2013,342(6156):317-318.

[4]LEE S W,KIM S,BAE S,et al.UV degradation and recovery of perovskite solar cells[J].Scientific Reports,2016,6:38150.

[5]ETGAR L,GAO P,XUE Z,et al.Mesoscopic CH3NH3Pb I3/Ti O2heterojunction solar cells[J].Journal of the American Chemical Society,2012,134(42):17396-17399.

[6]IM J H,LEE C R,LEE J W,et al.6.5%efficient perovskite quantum-dot-sensitized solar cell[J].Nanoscale,2011,3(10):4088-4093.

[7]LEE M M,TEUSCHER J,MIYASAKA T,et al.Efficient hybrid solar cells based on meso-superstructured organometal halide perovskites[J].Science,2012,338(6107):643-647.

[8]WERNER J,WENG C H,WALTER A,et al.Efficient monolithic perovskite/silicon tandem solar cell with cell area>1 cm2[J].The Journal of Physical Chemistry Letters,2016,7(1):161-166.

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

[10]NREL.Efficiency chart[EB/OL].[2017-04-14].https://www.nrel.gov/pv/assets/images/efficiency-chart.png.

[11]BURSCHKA J,PELLET N,MOON S J,et al.Sequential deposition as a route to high-performance perovskite-sensitized solar cells[J].Nature,2013,499(7458):316-319.

[12]LIU M,JOHNSTON M B,SNAITH H J.Efficient planar heterojunction perovskite solar cells by vapour deposition[J].Nature,2013,501(7467):395-398.

[13]CHEN Q,ZHOU H,HONG Z,et al.Planar heterojunction perovskite solar cells via vapor-assisted solution process[J].Journal of the American Chemical Society,2014,136(2):622-625.

[14]WU Y,ISLAM A,YANG X,et al.Retarding the crystallization of Pb I2 for highly reproducible planar-structured perovskite solar cells via sequential deposition[J].Energy&Environmental Science,2014,7(9):2934-2938.

[15]VERLET L.Computer“experiments”on classical fluids(Ⅰ):Thermodynamical properties of Lennard-Jones molecules[J].Physical Review,1967,159(1):98.

[16]OMINGUES G,VOLZ S,JOULAIN K,et al.Heat transfer between two nanoparticles through near field interaction[J].Physical Review Letters,2005,94(8):085901.

[17]MATTONI A,FILIPPETTI A,SABA M I,et al.Methylammonium rotational dynamics in lead halide perovskite by classical molecular dynamics:the role of temperature[J].The Journal of Physical Chemistry C,2015,119(30):17421-17428.

[18]MATSUI M,AKAOGI M.Molecular dynamics simulation of the structural and physical properties of the four polymorphs of Ti O2[J].Molecular Simulation,1991,6(4/5/6):239-244.

[19]LI P,ROBERTS B P,CHAKRAVORTY D K,et al.Rational design of particle mesh Ewald compatible Lennard-Jones parameters for+2metal cations in explicit solvent[J].Journal of Chemical Theory and Computation,2013,9(6):2733-2748.

[20]MCDONALD N A,DUFFY E M,JORGENSEN W L.Monte Carlo investigations of selective anion complexation by a bis(phenylurea)p-tert-butylcalix[4]arene[J].Journal of the American Chemical Society,1998,120(20):5104-5111.

[21]RAPP A K,CASEWIT C J,COLWELL K,et al.UFF,a full periodic table force field for molecular mechanics and molecular dynamics simulations[J].Journal of the American Chemical Society,1992,114(25):10024-10035.

[22]NOS S.A unified formulation of the constant temperature molecular dynamics methods[J].The Journal of Chemical Physics,1984,81(1):511-519.

[23]HOOVER W G.Canonical dynamics:equilibrium phase-space distributions[J].Physical Review A,1985,31(3):1695-1697.

[24]DARDEN T,YORK D,PEDERSEN L.Particle mesh Ewald:an N·log(N)method for Ewald sums in large systems[J].The Journal of Chemical Physics,1993,98(12):10089-10092.

[25]AKTULGA H M,FOGARTY J C,PANDIT S A,et al.Parallel reactive molecular dynamics:numerical methods and algorithmic techniques[J].Parallel Computing,2012,38(4):245-259.

[26]FRENKEL D,SMIT B.Understanding molecular simulation second edition from algorithms to applications computational science series vol 1[M]//Understanding Molecular Simulation:From Algorithms to Applications.San Francisco,Academic Press,Inc.2001:66.

[27]TREACY M J,EBBESEN T,GIBSON J.Exceptionally high Young’s modulus observed for individual carbon nanotubes[J].Nature,1996,381(6584):678-695.

[28]HUMPHREY W,DALKE A,SCHULTEN K.VMD:visual molecular dynamics[J].Journal of Molecular Graphics,1996,14(1):33-38.

[29]WELLER M T,WEBER O J,HENRY P F,et al.Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K[J].Chemical Communications,2015,51(20):4180-4183.

[30]RAKITA Y,COHEN S R,KEDEM N K,et al.Mechanical properties of APb X3(A=Cs or CH3NH3;X=I or Br)perovskite single crystals[J].MRS Communications,2015,5(4):623-629.