The Origin of BC₇ Sheet Metallicity and the Tuning of its Electronic Properties by Hydrogenation

【摘要】 Using first-principles calculations,we investigate the structural,electronic and hydrogenated properties of the hexagonal BCr sheet.The computed energy bands and density of states indicate that the BCr sheet is a metal,and its metallicity mainly originates from the non-bonding p_z electrons of the diagonal carbon of the B atom.When these carbon atoms are fully passivated by H atoms,the BCr sheet becomes a semiconductor with a band gap of 2.41 eV.Our studies demonstrate that changing both the proportion of the boron atoms in the boron carbon sheet and its hydrogenation can tune the electronic properties of boron carbon two-dimensional material.更多还原

【Abstract】 Using first-principles calculations,we investigate the structural,electronic and hydrogenated properties of the hexagonal BCr sheet.The computed energy bands and density of states indicate that the BCr sheet is a metal,and its metallicity mainly originates from the non-bonding p_z electrons of the diagonal carbon of the B atom.When these carbon atoms are fully passivated by H atoms,the BCr sheet becomes a semiconductor with a band gap of 2.41 eV.Our studies demonstrate that changing both the proportion of the boron atoms in the boron carbon sheet and its hydrogenation can tune the electronic properties of boron carbon two-dimensional material.更多还原