[HTML][HTML] The influence of edge structure on the optoelectronic properties of Si2BN quantum dot
In recent work, we have investigated the electronic and optical properties of pristine and
functionalized Si 2 BN quantum dots (QDs) using first-principles calculations. Due to the
edge functionalization, Si 2 BN QDs have binding energies of− 0.96 eV and− 2.08 eV per
hydrogen atom for the adsorption of single and double hydrogen atoms, respectively. These
results reveal the stability and the bonding nature of hydrogen at the edges of Si 2 BN QD. In
particular, the charge transfer between hydrogen and other atoms is explicitly increased …
functionalized Si 2 BN quantum dots (QDs) using first-principles calculations. Due to the
edge functionalization, Si 2 BN QDs have binding energies of− 0.96 eV and− 2.08 eV per
hydrogen atom for the adsorption of single and double hydrogen atoms, respectively. These
results reveal the stability and the bonding nature of hydrogen at the edges of Si 2 BN QD. In
particular, the charge transfer between hydrogen and other atoms is explicitly increased …
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