Cd_(1-x)Zn_xS热学性质的理论研究与设计  

Theoretical Research and Design for Thermal Properties of Cd_(1-x)Zn_xS

作　　者：万福成[1,2] 汤富领[1,2] 路文江[2] 司凤娟[1] 包宏伟[1,2] 薛红涛[1,2] 

机构地区：[1]兰州理工大学甘肃省有色金属新材料省部共建国家重点实验室,兰州730050 [2]兰州理工大学材料科学与工程学院有色金属合金及加工教育部重点实验室,兰州730050

出　　处：《河南大学学报（自然科学版）》2013年第1期32-38,共7页Journal of Henan University:Natural Science

基　　金：国家自然科学基金资助课题(10964003;11164014);高等学校博士学科点专项科研基金资助课题(20096201120002);兰州物理研究所表面工程技术重点实验室开放基金资助课题(BM201102;BM201101)

摘　　要：CuInSe2太阳能薄膜电池的窗口层材料CdS常掺Zn以降低剧毒元素Cd的使用量.本文应用晶格动力学方法,采用玻恩核-壳经典势参数模型,全面系统地研究了闪锌矿结构Cd1-xZnxS(x=0,0.25,0.5,0.75,1)在不同温度和压力下的晶体结构、力学和热学性质.计算了不同Zn掺杂浓度时的弹性模量、声子态密度、热容、热膨胀系数、格林艾森常数和德拜温度.结果表明:Cd1-xZnxS的晶格常数随掺杂浓度x的递增单调递减.随温度升高,无论是定容热容还是热膨胀系数都逐渐增大并趋于饱和;在某一温度时,二者都随Zn掺杂浓度的增加而略有增加.随掺杂浓度x从0增大到1,0K温度时,Cd1-xZnxS的格林艾森常数从0.78增加到0.94,而德拜温度最小值从约197K增大到约203K.一些实验或模拟结果与作者课题组的数据相符.期望系统的原子模拟研究结果将有助于理解该材料的成分-性能相关性,同时也有助于设计CuInSe2太阳能薄膜电池具有合适热匹配的窗口层材料.Classical atomistic simulations based on lattice dynamics theory and Born core-shell model were performed to systematically study the crystal structure and thermal properties of Cd1-xZnxS（x =0,0.25,0.5,0.75,1）.The authors calculate thermal properties such as the coefficient of thermal expansion,Grüneisen parameter,phonon density of states,specific heat,and Debye temperature at different temperatures and for different Zn-doping concentrations.It is found that the lattice constant decreases as Zn-doping concentration increases.Both the specific heat of constant volume and the coefficience of thermal expansion of Cd1-xZnxS increase and saturate as the temperature increases,and they also slightly inrease with the increasing of Zn-doping concentrations.With x increases from 0 to 1,Grüneisen parameter inreases from 0.78 to 0.94 at 0 K,and the minimum of Debye temperature increases from 197 K to 203 K at 70 K.Some simulation results correspond with experimental data,and we anticipate our results will be helpful to select the base on which Cd1-xZnxS materials are prepared.

关 键 词：热学性质 太阳能电池材料 原子模拟 晶格动力学 

分 类 号：TG115[金属学及工艺—物理冶金]