First-principles investigation of structural and electronic properties of α phase In2Se3. (June 2021)

• Record Type: Journal Article
• Authors: Ding, Jun; Wen, LiWei; Wang, Zongpu; Zhang, Ying
• Is Part Of: Materials today communications. Volume 27(2021)
• Publication Date: 2021-06
• Subjects: In2Se3 -- Ferroelectricity -- Band structure -- First-principles calculation; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2021.102452
• Languages: English
• ISSNs: 2352-4928

Abstract

Abstract: The discover of ferroelectricity in α phase In 2 Se 3 gives it great potential in nonvolatile electronic devices. However, the controversy on its ground state α phase structure strongly hinders the relative investigations and further applications. Here, the bulk ground state structure of In 2 Se 3 and its electronic properties were investigated by density functional theory. Calculated results indicate that the ground state of bulk α phase is In-In interlayer stacking ferroelectric rhombohedral R3m structure with 1.26 eV indirect band gap, while the In-Se stacking P 63 mc hexagonal structure is 7.3 meV per formula unit higher in energy than In-In stacking R3m phase. Phonon dispersion and elastic stability calculations verify that both the R3m and P 63 mc structure are dynamical stable under ambient conditions.