We have investigated two-dimensional (2D) monolayer structures composed of p-group binary elements. Here, we have focused on the dynamic stability and bandgap tuning of novel boron (B) doped carbon phosphide (CP) monolayer by implementing external perpendicular electric fields to the layer using ab initio method based on density functionals theory (DFT). First, we have optimized boron doped CP monolayer and analyzed direct band gap 0.65 eV at M-point. With increasing of the applied electric fields for ±0.5 V/Å to ±1.5 V/Å; the bandgap continuously decreases up to metallic nature. The low effective mass is showing the high carrier mobility. The changing to the atomic distance and corresponding charges could be responsible to the semiconductor to metal behavior. This study is relevant for the fabrication of novel electronic and photonic devices.

1.
A. C.
Neto
,
F.
Guinea
,
N. M.
Peres
,
K. S.
Novoselov
and
A.K.
Geim
,
Rev. Mod. Phys.
81
,
109
(
2009
).
2.
S.
Cahangirov
,
M.
Topsakal
,
E.S.
Akturk
,
H.
Sahin
and
S.
Ciraci
,
Phys. Rev. Lett.
102
,
236804
(
2009
).
3.
G.
Wang
,
R.
Pandey
and
S. P.
Karna
,
Nanoscale
8
,
8819
8825
(
2016
).
4.
D.
Singh
,
S.
Kansara
,
S. K.
Gupta
and
Y.
Sonvane
,
J. Mater. Sci.
53
,
8314
8327
(
2018
).
5.
D. I.
Jonesand
and
A. D.
Stewart
,
Philos. Mag. B.
46
,
423
434
(
1982
).
6.
S. R. J.
Pearce
,
P. W.
May
,
R. K.
Wild
,
K. R.
Hallam
and
P. J.
Heard
,
Diam. Relat. Mater.
11
,
1041
1046
(
2002
).
7.
M. T.
Kuo
,
P. W.
May
,
A.
Gunn
,
M. N. R.
Ashfoldand
and
R. K.
Wild
,
Diam. Relat. Mater.
9
,
1222
1227
(
2000
).
8.
S.
Ullah
,
P. A.
Denis
and
F.
Sato
,
ChemPhysChem
18
,
1864
1873
(
2017
).
9.
M.
Yousefi
,
M.
Faraji
,
R.
Asgari
and
A. Z.
Moshfegh
,
Phys. Rev. B
97
,
195428
(
2018
).
10.
P.
Giannozzi
,
S.
Baroni
,
N.
Bonini
,
M.
Calandra
,
R.
Car
,
C.
Cavazzoni
,
D.
Ceresoli
,
G. L.
Chiarotti
,
M.
Cococcioni
,
I.
Dabo
and
A.
Dal Corso
,
J. Phys. Condens. Matter
21
,
395502
(
2009
).
11.
S.
Kansara
,
S. K.
Gupta
,
Y.
Sonvane
and
A.
Srivastava
, preprint arXiv:1805.11283 (
2018
).
12.
S.
Kansara
,
S. K.
Gupta
and
Y.
Sonvane
,
Comput. Mater. Sci.
141
,
235
242
(
2018
).
13.
J.
Shah
,
S.
Kansara
,
S.K.
Gupta
and
Y.
Sonvane
,
Phys. Lett. A
381
,
3084
3088
(
2017
).
14.
S.
Kansara
,
S. K.
Gupta
,
Y.
Sonvane
,
T.
Hussain
and
R.
Ahuja
,
ACS Appl. Energy Mater.
1
,
3428
3433
(
2018
).
This content is only available via PDF.
You do not currently have access to this content.