Supplementary Data

Conductance recovery and spin polarization in boron and nitrogen co-doped graphene nanoribbons

Seong Sik Kim, a Han Seul Kim, a Hyo Seok Kim, a and Yong-Hoon Kima, b,*

a Graduate School of EEWS, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 305-701, Korea.

b KI for the NanoCentury, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 305-701, Korea.

Supplementary Figures

* Corresponding author. Tel.: +82 42 350 1717. E-mail address: y.h.kim@kaist.ac.kr (Y.-H.

Kim)

Fig. S1 Atomic models of (a) 11-aGNR and (b) 6-zGNR for the charge transport calculations.

The dashed box indicate the unit cell. The 11-aGNR (6-zGNR) is comprised of the ten

(twenty) unit cells, out of which six (twelve) unit cells were assigned as the scattering region

and four (eight) unit cells were used as the semi-infinite electrodes. The numbers 1~13

indicate the doing sites in 11-aGNR and 6-zGNR (See Table S1).

Fig. S2 (a) Transmissions of the single B-doped, single N-doped, and B-N-complex doped

11-aGNRs as a function of the energy obtained within GGA-PBE using SIESTA. The

corresponding data obtained within (b) GGA-PBE and (c) LDA using our in-house quantum

transport code based on the SeqQuest. Transmissions of the pristine 11-aGNR are shown

together (dotted lines). Insets: Energy-minimized atomic structures in the corresponding

cases.

Fig. S3 Band structures, PDOS, Transmissions, and LDOS (for the energy ranges (a,c,e,g)

from 0.7 to 0.3 eV and (b,d,f,h) from 0.3 to 0.7 eV) of the of the (a,b) pristine, (c,d) single

B-doped, (e,f) single N-doped, and (g,h) B-N-complex-doped 11-aGNRs. The scale bar is in

units of Å-3.

Fig. S4 Band structures, PDOS, Transmissions, and net-spin LDOS (for the energy ranges (a,

c,e,g) from 0.45 to 0.15 eV and (b,d,f,h) from 0.2 to 0.5 eV) of the (a,b) pristine, (c,d) single

B-doped, (e,f) single N-doped, and (g,h) B-N-complex-doped 6-zGNRs for the AF spin

configurations. The scale bar is in units of Å-3.

Fig. S5 Band structures, PDOS, Transmissions, and net-spin LDOS (for the energy ranges (a,

c,e,g) from 0.45 to 0.15 eV and (b,d,f,h) from 0.2 to 0.5 eV) of the (a,b) pristine, (c,d) single

B-doped, (e,f) single N-doped, and (g,h) B-N-complex-doped 6-zGNRs for the FM spin

configurations. The scale bar is in units of Å-3.

Fig. S6 Transmissions, TSP, and optimized atomic geometries of the B-N-complex-doped 5-,

6-, 7-zGNRs for the (a-c) AF and (d-f) FM spin configurations, respectively.

Fig. S7 Transmissions, TSP, and optimized atomic structures of the (a,d) single B-doped,

(b,e) single N-doped, and (c,f) B-N-complex-doped 6-zGNRs in the (a-c) AF and (d-f) FM

spin configurations, respectively, with the twice doping concentrations.

Supplementary Tables

　 Configuration Formation energy (eV) Configuration Formation energy (eV)

11-aGNR

B2 N3

B3/N1 N3/B1

B3/N2 N3/B2

B3/N4 N3/B4

B3/N5 N3/B5

B3/N6 N3/B6

B3/N7 N3/B7

B2/N8 N2/B8

B8/N9 N8/B9

B9/N10 N9/B10

B10/N11 N10/B11

B11/N12 N11/B12

B12/N13 N12/B13

6-zGNR (AF)

B1 N1

B1/N2 N1/B2

B1/N3 N1/B3

B1/N4 N1/B4

B1/N5 N1/B5

B2/N6 N2/B6

B6/N7 N6/B7

B7/N8 N7/B8

B8/N9 N8/B9

B9/N10 N9/B10

6-zGNR (FM)

B1 N1

B1/N2 N1/B2

B1/N3 N1/B3

B1/N4 N1/B4

B1/N5 N1/B5

B2/N6 N2/B6

B6/N7 N6/B7

B7/N8 N7/B8

B8/N9 N8/B9

B9/N10 N9/B10

Table S1 Formation energies of 11-aGNRs and 6-zGNRs doped in various B-N

configurations. The subscripts indicate the doping sites defined in Fig. S1. For comparison,

formation energies of the energetically most stable single-B- and single-N-doped GNRs are

shown together.