杨刚^1，， 李永峰^1，2，， 姚斌^1，2，*， 丁战辉^2，

（  1、吉林大学物理学院，新型电池物理与技术教育部重点实验室，长春 130012；       2、吉林大学物理学院，超硬材料国家重点实验室，长春 130012；  ）

摘要： 利用X射线光电子能谱和第一性原理计算研究了铜锌锡硫和氧化锌异质结界面的能带偏移。通过实验测量铜锌锡硫中的S2p芯能级和氧化锌中的O1s芯能级来计算界面的价带偏移，得到的价带偏移为1.78±0.01 eV,结合用紫外可见吸收测试得到的样品的光学带隙，得到的界面导带偏移为0.09±0.01 eV，表明异质结界面能带排列属于I型对齐结构。基于杂化泛函的第一性原理计算结果也表明能带对齐结构为I型，很好的支持了实验测量结果。
关键词： 凝聚态物理；铜锌锡硫；氧化锌；异质结；能带偏移

YANG Gang^1,， LI Yongfeng^1,2,， YAO Bin^1,2,*， DING Zhanhui^2,

（  1、Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012；       2、State Key Lab of Superhard Materials and College of Physics, Jilin University, Changchun 130023；  ）

Abstract： In this paper, X-ray photoelectron spectroscopy and first principles caiculation were used to determied the band alignments at the interface of Cu2ZnSnS4 (CZTS)/ZnO heterojunction. Core levels of S2p and O1s were used to align the valence-band offset (VBO). The VBO was determined to be 1.78 ± 0.10 eV, and the conduction-band offset (CBO) was deduced to be 0.09 ± 0.10 eV, implying that the CZTS/ZnO heterojunction has a type-I band alignment. Furthermore, first-principles calculations based on hybrid functional method also indicate that the CZTS/ZnO interface has a type-I band alignment, well supporting our experimental results.
Keywords： Condensed matter physics; Cu2ZnSnS4; ZnO; Heterojunction; Band alignment

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