A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu2ZnSnS4

作者：Zhao Yifen; Li Decong; Liu Zuming^*

来源：Modern Physics Letters B, 2016, 30(16): 1650176.

DOI：10.1142/SO217984916501761

• CZTS
• phase transitions
• electronic properties
• first-principles calculations

The structural properties, phase transitions, and electronic structures of Cu2ZnSnS4 (CZTS) in the three structures have been researched using the first-principles density functional theory (DFT). The results indicate that the energies of stannite (ST) and pre-mixed Cu-Au (PMCA) CZTS are higher than those of kesterite (KS) CZTS, indicating that the KS CZTS is more stable. We found the phase transition pressure between the KS and ST structures of CZTS is about 32 GPa. Moreover, for KS- and PMCA-CZTS, there exists in the mischcrystal phase between 52 GPa and 65 GPa. The band structures show that the KS- and ST-CZTS are direct band gap semiconductors. The band gaps of three-type CZTS increase with increasing pressure, and the maximum band gap of KS and ST structures for CZTS occurs at 50 GPa. However, PMCA CZTS possesses metal property. Furthermore, the PMCA CZTS translates from metal to the indirect semiconductor with increasing pressure. The results play an important role in future experimental and theoretical work for CZTS materials.

• 出版日期2016-6-20
• 单位云南师范大学