Optical properties of new photovoltaic materials: AgCuO2 and Ag2Cu2O3
Optical properties of new photovoltaic materials: AgCuO2 and Ag2Cu2O3
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DOI：
10.1016/j.ssc.2009.05.042
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发表时间：
2009-10-01
影响因子：
2.1
通讯作者：
Zhou, R.
中科院分区：
文献类型：
--
作者：
Feng, J.;Xiao, B.;Zhou, R.
AgCuO_2和Ag_2Cu_2O_3是新型半导体材料。在密度泛函理论的框架下，对这些新型光伏材料的电子和光学性质进行了理论研究。计算得到Ag 2Cu 2 O3和AgCuO 2的结合能分别为-3.606eV/atom和-3.723eV/atom。电子计算表明，AgCuO 2是一个小的带隙半导体和Ag 2Cu 2 O3是金属的性质。Cu的价态在Ag 2Cu 2 O3中为二价，在AgCuO 2中为三价。CuO 2的最大吸收系数为332 244，明显大于CuInSe 2、CdTe、GaAs等。（C）2009 Elsevier Ltd.保留所有权利。
AgCuO2 and Ag2Cu2O3 are new types of semiconductor materials. A theoretical study is presented for both the electronic and optical properties of these new photovoltaic materials in the framework of density functional theory (DFT). The calculated cohesive energy is -3.606 eV/atom and -3.723 eV/atom for Ag2Cu2O3 and AgCuO2, respectively. Electronic calculations indicate that AgCuO2 is a small band gap semiconductor and Ag2Cu2O3 is metallic in nature. The valency state of Cu is divalent in Ag2Cu2O3 and trivalent in AgCuO2. The largest absorption coefficient of CuO2 is 332 244, which is significantly greater than that of CuInSe2, CdTe, GaAs, etc. (C) 2009 Elsevier Ltd. All rights reserved.