Journal
JOURNAL OF PHYSICS D-APPLIED PHYSICS
Volume 49, Issue 28, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0022-3727/49/28/285107
Keywords
first-principles calculations; CZTS/WZ-ZnO interface; band offsets; density of states; interface states
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Funding
- National Natural Science Foundation of China [11164014, 11364025]
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We theoretically explored the interface structure, binding energy, band offsets and electronic properties of the CZTS (1 0 2)/WZ-ZnO (1 1 0) interface from first-principles calculations. The interface has a small lattice mismatch of less than 3.2%. The interface binding energy is about -0.21 J m(-2). The values of band offset indicate that such an interface belongs to the type-I heterojunction. New electronic density of states, the so called interface states, appear near the Fermi level. These states are attributed to Cu 3d, Sn 5s, S 3s and 3p orbitals on the first CZTS layer, Zn 4s and 3d, O 2s and 2p orbitals on the first WZ-ZnO layer. The orbital hybridizations and charge transfers on both sides strengthen the interfacial adhesion.
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