Journal
PHYSICAL REVIEW B
Volume 101, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.101.125408
Keywords
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Funding
- Scientific and Technological Research Council of Turkey (TUBITAK) [118F097]
- Turkish Academy of Sciences-Outstanding Young Scientists Award Program (TUBA-GEBIP)
- National Center for High Performance Computing of Turkey (UHeM) [5003622015]
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We predict a two-dimensional monolayer polymorph of boron nitride in an orthorhombic structure (o-B2N2) using first-principles calculations. Structural optimization, phonon dispersion, and molecular dynamics calculations show that o-B2N2 is thermally and dynamically stable. o-B2N2 is a semiconductor with a direct band gap of 1.70 eV according to calculations based on hybrid functionals. The structure has high optical absorption in the visible range in the armchair direction while low absorption in the zigzag direction. This anisotropy is also present in electronic and mechanical properties. The in-plane stiffness of o-B2N2 is very close to that of hexagonal boron nitride. The diatomic building blocks of this structure hint at its possible synthesis from precursors having B-B and N-N bonds.
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