First-principles study of single-layer C-terminated BN quantum dots

•Edge hydrogenation can improve stability but diminish magnetism.•Energy gap of fully hydrogenated decreases oscillatorily with increasing QD size n.•For the same size n, energy gap is wider under N-rich than under B-rich condition.

We present a first-principles study of the structural, electronic and magnetic properties of single-layer C-terminated BN quantum dots (QDs) under different hydrotreating conditions. The morphologies of QDs with fully hydrogenated edges change slightly. For the fully bared cases, the edged C–C bonds become short and protrudent edged C atoms relax inwards therefore edged zigzag C chain tends to a straight line. The cases of the partially passivated by hydrogen atom at apex, the apex C atom is not relaxed inwards and a new C–C bond is formed. The fully hydrogenated QDs especially N-rich cases are energetically more favorable than those with bared or partially hydrogenated ones. The C-terminated BN-QDs have no magnetic moment when their protrudent edged C atoms are fully passivated by hydrogen atoms, while those with bared or partially hydrogenated edges possess magnetic moments and especially for N-rich cases their magnetic moments increase with increasing QD size n for either bared or partially hydrogenated edges. The band gap of the fully hydrogenated QDs decreases oscillatorily with increasing QD size n. Moreover, for the same size n, the energy gap is wider under N-rich condition than under B-rich condition.

Graphical abstractDeformations of (a, b) are small. Apex C relax inwards and edge tends to a straight line in (c, d), and A–B bond of (e, f) is formed.Figure optionsDownload full-size imageDownload as PowerPoint slide