A first-principles study of the III–IV–V semiconductor nanosheets

Literature Information

Publication Date 2014-11-12
DOI 10.1039/C4CP04188G
Impact Factor 3.676
Authors

Amrita Bhattacharya, Saswata Bhattacharya, G. P. Das


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Abstract

Alloying the III–V and IV−IV sheets leads to III–IV–V nano-composites, such as the BC2N sheet, having a lower band gap than their parent III–V counterparts while having higher cohesive energies. Unlike the well known BC2N sheet, the formation energy of the III–IV–V sheets with high Z atomic constituents is much low suggesting in favour of their experimental realisation. From first-principles hybrid density functional calculations, we report a family of group III–IV–V nano-sheets that have their electronic band gap lying between 0.13–1.0 eV, which is ideal for device applications. In particular, we compare the electronic, vibrational, mechanical and thermal properties of a set of III–IV–V sheets with their III–V and IV–IV counterparts. The cohesive energies of these III–IV–V sheets are found to be the intermediate of their parent III–V and IV–IV counterparts. The puckered geometry and the presence of heterogeneous bonds may result in low thermal conductivity (due to scattering of low energy phonons at the junction of the IIIV and IVIV chains) of these sheets.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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