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CdTe、ZnTe、Cd_0.875Zn_0.125Te及ZnAl₂Te₄结构稳定性的第一性原理研究

First-principles Study on Structural Stability of CdTe,ZnTe,Cd_0.875Zn_0.125Te and ZnAl₂Te₄

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【Author】 ZHOU Hai;LIU Wan;GAO Huan;CHEN Fei;ZENG Dongmei;Department of Materials Science and Engineering,Beijing Institute of Petrochemical Technology;College of Materials Science and Engineering,Beijing University of Chemical Technology;

【机构】北京石油化工学院材料科学与工程学院；北京化工大学材料科学与工程学院；

【摘要】采用基于密度泛函理论的CASTEP程序软件包,计算了CdTe、ZnTe、Cd0.875Zn0.125Te、ZnAl2Te4相的弹性常数、形成能、热力学性能、电子结构。计算结果表明,4种相都为稳定相,ZnAl2Te4相的结构稳定性最差,4种相的优先生成顺序为:CdTe、Cd0.875Zn0.125Te、ZnTe、ZnAl2Te4。更多还原

【Abstract】 Elastic constant,formation energy,thermodynamics and electronic properties of CdTe,ZnTe,Cd0.875Zn0.125 Te,ZnAl2Te4were investigated by means of the first principles method with the Cambridge Serial Total Energy Package(CASTEP)code based on the density functional theory.The calculation results show that the four phases are stable phases,ZnAl2Te4 has the lowest alloying ability,the generation order is CdTe,Cd0.875Zn0.125 Te,ZnTe,ZnAl2Te4.更多还原