TY - JOUR
T1 - Stanene based gas sensors
T2 - Effect of spin-orbit coupling
AU - Garg, Priyanka
AU - Choudhuri, Indrani
AU - Pathak, Biswarup
N1 - Publisher Copyright:
© the Owner Societies.
PY - 2017
Y1 - 2017
N2 - Density functional theory calculations are performed to investigate the gas sensing properties (NO, NO2, NH3 and N2O) of pure and doped (B@ N@ and B-N@) stanene. Dispersion corrected (DFT-D3) density functional calculations show that doping improves the interaction between stanene and gas molecules. The extent of interaction between the system and gas molecules is further studied through charge density difference (CDD), electrostatic potential (ESP) and Bader charge analysis. The electronic properties of pure stanene + gases are studied with and without the effect of spin-orbit coupling. Stanene + gas systems show the Rashba-type of spin-splitting under spin-orbit coupling (SOC), which is very promising for spintronic applications. Interestingly, the doped systems (B@-, N@-, and B-N@stanene) show higher selectivity and sensitivity toward gas molecules compared to pure stanene. Therefore, the B@-, N@-, and B-N@stanene systems are promising for semiconductor based gas sensors.
AB - Density functional theory calculations are performed to investigate the gas sensing properties (NO, NO2, NH3 and N2O) of pure and doped (B@ N@ and B-N@) stanene. Dispersion corrected (DFT-D3) density functional calculations show that doping improves the interaction between stanene and gas molecules. The extent of interaction between the system and gas molecules is further studied through charge density difference (CDD), electrostatic potential (ESP) and Bader charge analysis. The electronic properties of pure stanene + gases are studied with and without the effect of spin-orbit coupling. Stanene + gas systems show the Rashba-type of spin-splitting under spin-orbit coupling (SOC), which is very promising for spintronic applications. Interestingly, the doped systems (B@-, N@-, and B-N@stanene) show higher selectivity and sensitivity toward gas molecules compared to pure stanene. Therefore, the B@-, N@-, and B-N@stanene systems are promising for semiconductor based gas sensors.
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U2 - 10.1039/c7cp06133a
DO - 10.1039/c7cp06133a
M3 - Article
C2 - 29148549
AN - SCOPUS:85036574491
SN - 1463-9076
VL - 19
SP - 31325
EP - 31334
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 46
ER -