摘要：世界能源匮乏，太阳能作为一种清洁能源受到各国的大力研究。太阳能电池将太阳的光能转化为电能加以利用存储，这是目前对太阳能利用的最高效手段。在这里以半导体材料CuInSe2（CIS）薄膜为吸收层的薄膜太阳能电池以其高效，低成本，性能稳定备受人们关注。但是CuInSe2薄膜中的铟和硒有毒且不易获得，所以本文考虑用CuAlSi薄膜替代CuInSe2薄膜来制备太阳能电池。在文章中介绍了用三靶磁控溅射来制备CuAlSi薄膜，用快速热退火设备（RTP）对CuAlSi薄膜进行结晶处理。用X射线衍射设备对结晶处理后的薄膜进行研究，生成XRD图谱。对XRD图谱中的衍射峰进行研究，对CuAlSi晶体结构有个初步认识，用jade软件和无机晶体结构数据库的FindIt软件寻找合适的CuAlSi结构模型，然后用MS软件对CuAlSi晶体的结构进行模拟。并利用第一性原理的密度泛函理论对模拟的结构进行论证。

关键字：CuAlSi薄膜；太阳能电池；晶体结构；MS模拟；磁控溅射；XRD

Abstract: The world lack of energy , solar energy as a clean energy has been  researched vigorously by the national. The solar cells convert the sun's light energy into electricity to be used and to be stored , which is currently the most efficient means of solar energy utilization . Absorbing layer of  the thin film solar cells made by semiconductor materials about CuInSe2 (CIS ) thin films that because its high efficiency , low-cost , stable performance take people's much attention . But CuInSe2 thin films of indium and selenium is toxic and not readily available , so this article to consider use CuAlSi film alternative CuInSe2 thin films to fabricate solar cells . In the article describes the preparation of CuAlSi film by using the three target magnetron sputtering and crystallization processing CuAlSi film by rapid thermal annealing equipment (RTP).Use X-ray diffraction equipment study the the film after crystallization and to generate the XRD patterns . Study the diffraction peaks in the XRD patterns have a preliminary understanding of the crystal structure of CuAlSi.Use jade software and FindIt software of inorganic crystal structure database to find the right CuAlSi structural model to simulate,and then use the MS the software to simulate the crystal structure of CuAlSi . And use density functional theory of first-principles to demonstrate the structure of the simulation.

Key Words:CuAlSi film;Solar cells ; crystal structure ; the MS simulation ; magnetron sputtering ;  XRD