中文摘要：

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.

英文摘要：

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.