Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.

Issue 42, 2017
Previous Article Next Article

Electronic structure and photocatalytic band offset of few-layer GeP2

Author affiliations


Based on a sophisticated crystal structure prediction method, we propose two-dimensional (2D) GeP2 in the tetragonal (T) phase never observed for other group IV–V compounds. The bulk of 2D GeP2 is more stable than both 2D orthogonal (O) and three-dimensional pyrite (P) phases that have been experimentally observed for group IV–V compounds. According to our calculations of phonon dispersion relations and elastic constants, as well as ab initio molecular dynamics simulation, monolayers of both the T and O phases (penta-GeP2 and O-GeP2, respectively) are dynamically, mechanically, and thermally stable. In addition, our HSE06 calculation shows that these monolayers are semiconductors with band gaps in the visible region. Among the various stacking patterns of their bilayers, specific ones are identified to be most stable, which are still semiconductors with band gaps redshifted in the visible region. Different from the case of their bulk, few-layers of O-GeP2 are more stable than those of penta-GeP2 up to a pentalayer. Furthermore, band offset with respect to the Fermi levels of appropriate half-reactions shows that both n-type few-layer penta-GeP2 and O-GeP2 can be useful in photocatalyzed CO2 splitting to CO as well as in photocatalyzed water splitting, specifically under acidic conditions.

Graphical abstract: Electronic structure and photocatalytic band offset of few-layer GeP2

Back to tab navigation

Supplementary files

Article information

11 Aug 2017
24 Sep 2017
First published
25 Sep 2017

J. Mater. Chem. A, 2017,5, 22146-22155
Article type

Electronic structure and photocatalytic band offset of few-layer GeP2

F. Shojaei, J. R. Hahn and H. S. Kang, J. Mater. Chem. A, 2017, 5, 22146
DOI: 10.1039/C7TA07107H

Social activity

Search articles by author