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Published in 2022 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2021.151196
Abstract: Abstract Combining the first principles calculations and the non-equilibrium Green’s function formalisms, we decipher the structural, electronic, and transport properties of boron phosphide (BP) with hydrogenation. Hydrogenated BP monolayer is an indirect semiconductor with a…
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Keywords:
boron phosphide;
excellent tunability;
phosphide excellent;
electronic properties ... See more keywords
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Published in 2017 at "RSC Advances"
DOI: 10.1039/c7ra06988j
Abstract: Amorphous hydrogenated boron carbide (a-BC:H), grown by plasma enhanced chemical vapor deposition of orthocarborane precursors, is an amorphous molecular solid with strong short range order, no long range order, and unknown medium range order. Determination…
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Keywords:
electronic structure;
structure;
hydrogenated boron;
approach ... See more keywords
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Published in 2022 at "Molecules"
DOI: 10.3390/molecules27061808
Abstract: The search for free-standing 2D materials has been one of the most important subjects in the field of studies on 2D materials and their applications. Recently, a free-standing monolayer of hydrogenated boron (HB) sheet has…
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Keywords:
electronic structures;
layers borophane;
boron sheets;
hydrogenated boron ... See more keywords
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2
Published in 2023 at "Molecules"
DOI: 10.3390/molecules28031225
Abstract: We have extensively searched for a cyclic hydrogenated boron molecule that has a three-center two-electron bond at the center. Using first-principles calculations, we discovered a stable molecule of 2:4:6:8:-2H-1,5:1,5-μH-B8H10 and propose its existence. This molecule…
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Keywords:
boron molecule;
hydrogenated boron;
molecule;
cyclic hydrogenated ... See more keywords