Band Offsets at the ZnO/Cu_2ZnSnS_4 Interface Based on the First Principles Calculation

Wujisiguleng Bao; Masaya Ichimura

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Band Offsets at the ZnO/Cu_2ZnSnS_4 Interface Based on the First Principles Calculation

机译：基于第一性原理计算的ZnO / Cu_2ZnSnS_4接口处的带偏移

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Cu_2ZnSnS_4 (CZTS) is attracting much attention recently as an absorber layer material in a heterojunction solar cell. We evaluate the valence band offset △E_v at the ZnO/CZTS heterojunction interface by calculating the local density of states for each atom in the heterostructure supercell by the first-principles method. △E_v is in the range of 0.8-1.3 eV, depending on the interface anion-atom species and the lattice constraint condition. The conduction band minimum of CZTS is predicted to be lower than that of ZnO.

机译：作为异质结太阳能电池中的吸收层材料，Cu_2ZnSnS_4（CZTS）最近引起了广泛的关注。我们通过第一原理方法通过计算异质结构超级电池中每个原子的态局部密度，来评估ZnO / CZTS异质结界面的价带偏移△E_v。 △E_v在0.8-1.3eV的范围内，取决于界面阴离子原子种类和晶格约束条件。预测CZTS的导带最小值低于ZnO。

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《Japanese journal of applied physics》 |2013年第6issue1期|061203.1-061203.5|共5页
作者
Wujisiguleng Bao; Masaya Ichimura;
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Department of Engineering Physics, Electronics and Mechanics, Nagoya Institute of Technology, Nagoya 466-8555, Japan;

Department of Engineering Physics, Electronics and Mechanics, Nagoya Institute of Technology, Nagoya 466-8555, Japan;

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Band Offsets at the ZnO/Cu_2ZnSnS_4 Interface Based on the First Principles Calculation

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