First-principles study of valence band offsets at ZnSnP2/CdS, ZnSnP2/ZnS, and related chalcopyrite/zincblende heterointerfaces
First-principles study of valence band offsets at ZnSnP2/CdS, ZnSnP2/ZnS, and related chalcopyrite/zincblende heterointerfaces
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DOI：
10.1063/1.4816784
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发表时间：
2013-07-28
影响因子：
3.2
通讯作者：
Tanaka, Isao
中科院分区：
文献类型：
--
作者：
Hinuma, Yoyo;Oba, Fumiyasu;Tanaka, Isao
使用基于混合密度泛函理论的第一性原理计算，获得了黄铜矿 ZnSnP2 (ZSP)、CdSnP2 (CSP)、CuInSe2 (CIS) 和 CuGaCuInSe2 (CGS) 相对于闪锌矿 CdS 和 ZnS 的价带偏移。 ZSP-CSP (ZCSP) 合金与 CIS-CGS (CIGS) 合金是同构的，以其在光伏应用中的潜在用途而闻名。因此，与其他半导体（例如 CdS 和 ZnS）的能带偏移非常重要。计算出的价带偏移对于 ZSP/CdS 和 CSP/CdS 类似于 1.0 eV，对于 ZSP/ZnS 和 CSP/ZnS 类似于 1.2 eV，对于 CIS/CdS 和 CGS/CdS 类似于 1.2 eV，对于 CIS/ZnS 和 CGS/ZnS 类似于 1.3 eV。 CdS/ZnS 价带偏移在 0.1 eV 以内。所研究的半导体中自然价带偏移的传递性保持在大约 0.1 eV 的范围内，这小于使用电离势差时大约 0.2 eV 的能带对准误差。 ZSP-CSP 和 CIS-CGS 系统具有相似的价带和导带位置，这是使用 ZCSP 合金开发光伏电池时能带偏移工程的重要信息。 (C) 2013 AIP 出版有限责任公司。
The valence band offsets of chalcopyrite ZnSnP2 (ZSP), CdSnP2 (CSP), CuInSe2 (CIS), and CuGaCuInSe2 (CGS) against zincblende CdS and ZnS are obtained using first-principles calculations based on hybrid density functional theory. The ZSP-CSP (ZCSP) alloy is isostructural to the CIS-CGS (CIGS) alloy and is known for its potential usage in photovoltaic applications. Therefore, the band offsets with other semiconductors, such as CdS and ZnS, are important. The calculated valence band offsets are similar to 1.0 eV for ZSP/CdS and CSP/CdS, similar to 1.2 eV for ZSP/ZnS and CSP/ZnS, similar to 1.2 eV for CIS/CdS and CGS/CdS, and similar to 1.3 eV for CIS/ZnS and CGS/ZnS. The CdS/ZnS valence band offset is within 0.1 eV. Transitivity of natural valence band offsets in the investigated semiconductors holds within similar to 0.1 eV, which is smaller than the error in band alignment of similar to 0.2 eV when ionization potential differences are used. The ZSP-CSP and CIS-CGS systems have similar valence and conduction band positions, which is an important piece of information for band offset engineering in the development of photovoltaics using ZCSP alloys. (C) 2013 AIP Publishing LLC.