Experiment‐Driven Modeling of Crystalline Phosphorus Nitride P 3 N 5 : Wide‐Ranging Implications from a Unique Structure
Abstract Nitridophosphates have emerged as advanced materials due to their structural variability and broad technical applicability. Their binary parent compound P 3 N 5 , a polymeric network of corner‐ and edge‐sharing PN 4 tetrahedra with N and N sites, is a particularly interesting example. We pr...
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Published in | Chemistry : a European journal Vol. 22; no. 30; pp. 10475 - 10483 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
18.07.2016
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Online Access | Get full text |
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Summary: | Abstract
Nitridophosphates have emerged as advanced materials due to their structural variability and broad technical applicability. Their binary parent compound P
3
N
5
, a polymeric network of corner‐ and edge‐sharing PN
4
tetrahedra with N
and N
sites, is a particularly interesting example. We present a study of the band gap and electronic structure of α‐P
3
N
5
by using soft X‐ray spectroscopy measurements and DFT calculations. The band gap, which is crucial for all applications, is measured to be 5.87±0.20 eV. This agrees well with the calculated, indirect band gap of 5.21 eV. The density of states are found to show dramatic variation between the nonequivalent N sites and a high degree of covalency. Coupled to these results is what is, to our knowledge, the largest core hole shift reported to date for a soft X‐ray absorption spectrum. We propose an intuitive bonding scheme for α‐P
3
N
5
that explains the observed band gap and unique density of states, while providing a framework for predicting these properties in known and yet to be discovered PN compounds. We briefly consider the implications of these results for new low‐dimensional P and PN materials, which alongside graphene, could become important materials for nanoelectronics. |
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ISSN: | 0947-6539 1521-3765 |
DOI: | 10.1002/chem.201601149 |