In:
Chinese Physics Letters, IOP Publishing, Vol. 37, No. 12 ( 2020-12-01), p. 127101-
Abstract:
Two-dimensional (2D) materials and their corresponding van der Waals (vdW) heterostructures are considered as promising candidates for highly efficient solar cell applications. A series of 2D HfX 2 (X = Cl, Br, I) monolayers are proposed, via first-principle calculations. The vibrational phonon spectra and molecular dynamics simulation results indicate that HfX 2 monolayers possess dynamical and thermodynamical stability. Moreover, their electronic structure shows that their Heyd–Scuseria–Ernzerhof(HSE06)-based band values (1.033–1.475 eV) are suitable as donor systems for excitonic solar cells (XSCs). The material’s significant visible-light absorbing capability (∼10 5 cm −1 ) and superior power conversion efficiency (∼20%) are demonstrated by establishing a reasonable type II vdW heterostructure. This suggests the significant potential of HfX 2 monolayers as a candidate material for XSCs.
Type of Medium:
Online Resource
ISSN:
0256-307X
,
1741-3540
DOI:
10.1088/0256-307X/37/12/127101
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
2020
detail.hit.zdb_id:
2040565-0
SSG:
6,25
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