First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications
First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications
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DOI：
10.1088/0953-8984/23/40/404203
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发表时间：
2011-10-12
影响因子：
2.7
通讯作者：
Kresse, G.
中科院分区：
文献类型：
--
作者：
Nagoya, A.;Asahi, R.;Kresse, G.
用第一性原理计算了Cu2ZnSnS4(CZTS)和XS(X=Cd，Zn)之间的能带偏移。采用Perdew-Burke-Ernzerhof泛函计算界面偶极子对能带偏移量的贡献，采用Heyd-Scus eria-Ernzerhof混合泛函对能带偏移量进行准粒子修正。计算出CZTS和CDS之间的导带偏移量为0.2 eV，验证了CZTS太阳电池缓冲层的CDS。较小的导带偏移量是由于CZTS与CZTS晶格失配引起的界面应变下的带隙变窄造成的。CZTS和ZnS之间的价带偏离大于0.9 eV，表明在CZTS吸收材料中，析出的ZnS被认为是一种非活性绝缘体相。
First-principles calculations of the band offsets between Cu2ZnSnS4 (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.