新型光伏材料Ag2ZnGeS(Se)4的第一性原理研究  

First principles study of Ag2ZnGeS(Se)4 as a new type of photovoltaic materials

作　　者：孙顶 丁彦妍[1] 张玉红 魏立明[2] 郭秀娟[2] 张力[3] 张立新[1] SUN Ding;DING Yan-yan;ZHANG Yu-hong;WEI Li-ming;GUO Xiu-juan;ZHANG Li;ZHANG Li-xin(School of Physics,Nankai University,Tianjin 300071,China;School of Electrical and Computer Engineering,Jilin Jianzhu University,Changchun,130118,China;Institute of Photo Electronics thin Film Devices and Technology,Nankai University,Tianjin 300071,China)

机构地区：[1]南开大学物理科学学院,天津300071 [2]吉林建筑大学电气与计算机学院,吉林长春130118 [3]南开大学光电子薄膜器件与技术研究所,天津300071

出　　处：《光电子．激光》2020年第3期282-287,共6页Journal of Optoelectronics·Laser

基　　金：国家自然科学基金(61705077);吉林省教育厅“十三五”科学技术项目(JJKH20180591KJ)资助项目。

摘　　要：通过基于密度泛函理论的第一性原理对新型光伏材料Ag2ZnGeS(Se)4(AZGS(Se))的结构稳定性、电子结构、和光学性质进行了研究。计算结果表明该类型化合物与Cu2ZnSnS(Se)4(CZTS(Se))一样具有锌黄锡矿的晶格结构;通过计算弹性常数和声子谱发现AZGS(Se)的结构稳定性也与CZTS(Se)相近。杂化泛函计算表明AZGS(Se)为直接带隙半导体;通过改变S和Se原子的比例,其禁带宽度可在1.27-2.21 eV的较宽范围内调节。进一步计算光学性质,得到AZGS(Se)的光吸收系数具有104量级。计算结果表明AZGS(Se)符合太阳电池光吸收层的需求。The structural,electronic,and the optical properties of Ag2ZnGeS(Se)4(AZGS(Se)),a potential photovoltaic material for thin film solar cells,were studied based on the density functional theory with hybrid functional approach.The calculations of the equilibrium energies show that the kesterite(KS) phase is the most stable similar to that of Cu2ZnSnS(Se)4(CZTS(Se)).Additionally,we have performed the molecular-dynamics simulations and the results show that the structural stabilities of AZGS(Se) are close to those of CZTS.The Heyd-Scuseria-Ernzerhof(HSE) hybrid functional yields a direct band gap of 2.21 and 1.27 eV for AZGS and AZGSe,respectively.Furthermore,a large band-edge absorption coefficient of ~104 cm-1 is observed for both AZGS and AZGSe.Calculated optical properties and electronic properties suggest that AZGS(Se) can be efficient photovoltaic materials.

关 键 词：太阳电池 铜锌锗硫硒 元素替代 第一性原理 

分 类 号：O41[理学—理论物理]