钙钛矿太阳能电池载流子迁移率的理论研究光学专业论文.docxVIP

Theoretical Theoretical Study of Carrier Mobility in Perovskite Solar Cells Abstract With the rapid of the technology growth，the quality of people’s living life is gettiIlg better,however，environmental pollution and energy crisis are still two main problems We Ihce m society-As the traditional energy consumption and the growing scarcity．100king for a new kind of clean energy is imminent．In numerous of new and clean energies．the solar energy，with its universality，harmless，abundant and longevity，has become the preferred material·In the third generation solar cells，the perovskite solar cells stand out with its efticient performance，only in a short span of five years from the initial efficiency of 3．8％ rapidly increased to 22．1％，and endowed with”one of the ten major scientific breakthroughn by Science magazine in 20 1 3．The high photoelectric conversion efficiency of the battery is mainly because it is inside the light absorption layer(perovskite)sernjconductor mate—a1 has a longer exciton diffusion length，and the carrier mobility is one of the decisive f’actors iIl semiconductor materials diffusion length． In this article，we based on the theory of Marcus．Hush and Density Functional Theorv (DFT)，using Gaussian 09 software and Amsterdam Density Function(ADF201 2)soR、vare to calcuIate the charge transport microscopic physical quantities in perovskite crystal (CHsNHsPbX3，X=CI，Br，I)，it includes molecular vibration(reorganization energies，九)and molecular electronic coupling integral(the charge transfer integral，n，and according to the above parameters for the carrier mobility of perovskite crystal and its anisotropy has carried on the theoretical research． Jhe main work of this paper：(1)orle·dimensional infinite Was deduced under the deeD well of Frank-Condon formula；(2)construct different halogen perovskite structure models． structure optimization with different functional and basis set to select the appropriate one；f3) adopt Gaussian 09 software to optimize the structur