Band offsets engineering at Cd_xZn_(1-x)S/Cu_2ZnSnS_4 heterointerface

Cd_xZn_(1-x)S/Cu_2ZnSnS_4 (CZTS)-based thin film solar cells usually use Cd S as a buffer layer, but due to its smaller band gap(2.4 e V), Cd S film has been replaced with higher band gap materials. The cadmium zinc sulfide(Cd Zn S) ternary compound has a higher band gap than other compounds, which leads to a decrease in window absorption loss. In this paper, the band offsets at Cd_xZn_(1-x)S/Cu_2ZnSnS_4 (CZTS) heterointerface are calculated by the first-principles, densityfunctional and pseudopotential method. The band offsets at Cd_(1-x)Zn_x S/CZTS heterointerface are tuned by controlling the composition of Zn in Cd_(1-x)Zn_x S alloy, the calculated valence band offsets are small, which is consistent with the commonanion rule. The favorable heterointerface of type-I with a moderate barrier height( 0.3 e V) can be obtained by controlling the composition of Zn in Cd_(1-x)Zn_x S alloy between 0.25 and 0.375.