Computational exploration of two-dimensional silicon diarsenide and germanium arsenide for photovoltaic applications.

Beilstein Journal of Nanotechnology
Sri Kasi MattaAijun Du

Abstract

The properties of bulk compounds required to be suitable for photovoltaic applications, such as excellent visible light absorption, favorable exciton formation, and charge separation are equally essential for two-dimensional (2D) materials. Here, we systematically study 2D group IV-V compounds such as SiAs2 and GeAs2 with regard to their structural, electronic and optical properties using density functional theory (DFT), hybrid functional and Bethe-Salpeter equation (BSE) approaches. We find that the exfoliation of single-layer SiAs2 and GeAs2 is highly feasible and in principle could be carried out experimentally by mechanical cleavage due to the dynamic stability of the compounds, which is inferred by analyzing their vibrational normal mode. SiAs2 and GeAs2 monolayers possess a bandgap of 1.91 and 1.64 eV, respectively, which is excellent for sunlight harvesting, while the exciton binding energy is found to be 0.25 and 0.14 eV, respectively. Furthermore, band-gap tuning is also possible by application of tensile strain. Our results highlight a new family of 2D materials with great potential for solar cell applications.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 23, 2004·Science·K S NovoselovA A Firsov
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Dec 21, 2006·The Journal of Chemical Physics·Aliaksandr V KrukauGustavo E Scuseria
Nov 13, 2009·Physical Review Letters·Li YangSteven G Louie
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
Jul 4, 2013·Nano Letters·Hiram J ConleyKirill I Bolotin
Aug 1, 2013·Nano Letters·Qingqing JiZhongfan Liu
Oct 21, 2014·Scientific Reports·Yongqing CaiYong-Wei Zhang
Aug 12, 2015·The Journal of Physical Chemistry Letters·Arunima K SinghRichard G Hennig
Aug 22, 2015·Physical Review Letters·Jin-Ho ChoiZhenyu Zhang

❮ Previous
Next ❯

Citations

Mar 20, 2019·Chemistry : a European Journal·Justin MarkKirill Kovnir
Apr 3, 2020·The Journal of Physical Chemistry Letters·Hao JinYa-Dong Wei

❮ Previous
Next ❯

Software Mentioned

ESPRESSO
Wannier90
VASP
Quantum
Vienna ab initio simulation package ( VASP )

Related Concepts

Related Feeds

Bovine Spongiform Encephalopathy (MDS)

Bovine spongiform encephalopathy is a neurodegenerative disease belonging to the transmissible spongiform encephalopathies, a group of diseases including sheep scrapie and human Creutzfeldt-Jakob disease. Here is the latest research.

Bovine Spongiform Encephalopathy

Bovine spongiform encephalopathy is a neurodegenerative disease belonging to the transmissible spongiform encephalopathies, a group of diseases including sheep scrapie and human Creutzfeldt-Jakob disease. Here is the latest research.