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Title: The stability, electronic structure, and optical absorption of boron-nitride diamondoids predicted with first-principles calculations

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/c8cp02377h· OSTI ID:1540007
ORCiD logo [1]; ORCiD logo [2];  [2]; ORCiD logo [1]
  1. University of Texas, Austin, TX (United States)
  2. University of Illinois at Urbana-Champaign, IL (United States)
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Although diamondoids are broadly studied for their fundamental properties and applications, boron-nitride-based diamondoids are scarcely explored.In this report we predict the stability, electronic structure, and optical absorption spectra of six boron-nitride (BN) diamondoids with first-principles methods based on pseudopotential density functional theory and many-body perturbation methods implemented with a real-space formalism. We find that four of them are thermodynamically stable at room temperature, while B10N8H24 and B6N4H16 show thermodynamic instability in molecular dynamics simulations. With the GW approximation, we predicted the ionization energies and electron affinities of BN-diamondoids and find that the evolution of the electronic structure with size does not follow the same trend as diamondoids, owing to the unbalanced numbers of boron and nitrogen atoms. We show strong photoabsorption of BN-triamantane and BN-adamantane in the infrared and visible ranges and analyze the features of low-energy absorption by examining the characteristics of related orbitals.

Research Organization:
Univ. of Texas, Austin, TX (United States); Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE
Grant/Contract Number:
FG02-06ER46286; SC0017824; AC02-05CH11231
OSTI ID:
1540007
Alternate ID(s):
OSTI ID: 1459224
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Vol. 20, Issue 28; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

References (20)

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Figures / Tables (8)

Fig. 1(p. 3)figure Fig. 1
Fig. 2(p. 4)figure Fig. 2
Table 1(p. 4)table Table 1
Fig. 3(p. 5)figure Fig. 3
Fig. 4(p. 6)figure Fig. 4
Table 2(p. 6)table Table 2
Table 3(p. 6)table Table 3
Fig. 5(p. 7)figure Fig. 5

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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