File Name : s1.tif

Caption : figure s1 structure of mos<sub>2</sub>.

File Name : s2.tif

Caption : figure s2 structures of (a) c<sub>6</sub>h<sub>6</sub>, (b) c<sub>24</sub>h<sub>12</sub>, and (c) c<sub>32</sub>h<sub>14</sub>.

File Name : s3.tif

Caption : figure s3 structures (top view-left and side view-right) of (a) c<sub>6</sub>h<sub>6</sub>-top, (b) c<sub>6</sub>h<sub>6</sub>-hollow, and (c) c<sub>6</sub>h<sub>6</sub>-bridge.

File Name : s4.tif

Caption : figure s4 structures (top view-left and side view-right) of (a) c<sub>24</sub>h<sub>12</sub>-top, (b) c<sub>24</sub>h<sub>12</sub>-hollow, and (c) c<sub>24</sub>h<sub>12</sub>-bridge.

File Name : s5.tif

Caption : figure s5 structures (top view-left and side view-right) of (a) c<sub>24</sub>h<sub>12</sub>-top30°, (b) c<sub>24</sub>h<sub>12</sub>-hollow30°, and (c) c<sub>24</sub>h<sub>12</sub>-bridge30°.

File Name : s6.tif

Caption : figure s6 structures (top view-left and side view-right) of (a) c<sub>32</sub>h<sub>14</sub>-top, (b) c<sub>32</sub>h<sub>14</sub>-hollow, and (c) c<sub>32</sub>h14-bridge.

File Name : s7.tif

Caption : figure s7 structures (top view-left and side view-right) of (a) c<sub>32</sub>h<sub>14</sub>-top30°, (b) c<sub>32</sub>h<sub>14</sub>-hollow30°, and (c) c<sub>32</sub>h<sub>14</sub>-bridge30°.

File Name : s8.tif

Caption : figure s8 structures (top view-left and side view-right) of (a) c<sub>32</sub>h<sub>14</sub>-top60°, (b) c<sub>32</sub>h<sub>14</sub>-hollow60°, and (c) c<sub>32</sub>h<sub>14</sub>-bridge60°.

File Name : s9.tif

Caption : figure s9 structures (top view-left and side view-right) of (a) c<sub>32</sub>h<sub>14</sub>-top90°, (b) c<sub>32</sub>h<sub>14</sub>-hollow90°, and (c) c<sub>32</sub>h<sub>14</sub>-bridge90°.

File Name : s10.tiff

Caption : figure s10 electron localization function (elf) of the (a) c<sub>6</sub>h<sub>6</sub>-mos2, (b) c<sub>24</sub>h<sub>12</sub>-mos<sub>2</sub> and (c) c<sub>32</sub>h<sub>14</sub>-mos<sub>2</sub> along with scaling factor (0–1).

File Name : s11.tif

Caption : figure s11 work function of (a) mos<sub>2</sub>, (b) c<sub>6</sub>h<sub>6</sub>, (c) c<sub>24</sub>h<sub>12</sub>, and (d) c<sub>32</sub>h<sub>14</sub>.

File Name : s12.tif

Caption : figure s12 diagram of the band edge positions before and after contact of mos<sub>2</sub> and c<sub>6</sub>h<sub>6</sub>; cbo is the conduction band offset, vbo is the valence band offset, e<sub>vac</sub> is the vacuum level, e<sub>c</sub> is the bottom of the conduction band, e<sub>v</sub> is the top of the valence band, e<sub>g</sub> is the band gap, and e<sub>f1</sub> and e<sub>f2</sub> are the fermi levels of mos<sub>2</sub> and c<sub>6</sub>h<sub>6</sub>, respectively.

File Name : s13.tif

Caption : figure s13 diagram of the band edge positions before and after contact of mos<sub>2</sub> and c<sub>24</sub>h<sub>12</sub>; cbo is the conduction band offset, vbo is the valence band offset, e<sub>vac</sub> is the vacuum level, e<sub>c</sub> is the bottom of the conduction band, e<sub>v</sub> is the top of the valence band, e<sub>g</sub> is the band gap, and e<sub>f1</sub> and e<sub>f2</sub> are the fermi levels of mos<sub>2</sub> and c<sub>24</sub>h<sub>12</sub>, respectively.

File Name : s14.tif

Caption : figure s14 the partial charge densities (top view) of the cbm (upper) and vbm (bottom) for (a) c<sub>6</sub>h<sub>6</sub>-mos<sub>2</sub>, (b) c<sub>24</sub>h<sub>12</sub>-mos<sub>2</sub> and (c) c<sub>32</sub>h<sub>14</sub>-mos<sub>2</sub>.

File Name : s15.tif

Caption : figure s15 the partial charge densities (side view) of the cbm (upper) and vbm (bottom) for (a) c<sub>6</sub>h<sub>6</sub>-mos<sub>2</sub>, (b) c<sub>24</sub>h<sub>12</sub>-mos<sub>2</sub> and (c) c<sub>32</sub>h<sub>14</sub>-mos<sub>2</sub>.