Tuning the selective sensing properties of transition metal dichalcogenides (MoX2 X= Se, Te) toward sulfurrich gases

Panigrahi, P.Hindustan Inst Technol & Sci, Ctr Clean Energy & Nano Convergence, Chennai 603103, Tamil Nadu, India. (author)

There is an urgent need for an efficient sensor to mitigate the effects of toxic pollutants possessing severe impacts on humans and the environment. Motivated by this, we investigated the selected transition metal dichalcogenides (MoX2: X = Se, Te) monolayers toward the toxic sulfur-containing gases, such as H2S and SO2. We employed density functional theory simulations in combination with nonequilibrium Green's function formalism to study the optimized geometries, binding strength, electronic structures, charge transfer mechanism, and transport (current-voltage) characteristics of MoX2 with and without H2S and SO2. Weak binding energies (<-0.30 eV) of H2S/SO2 on pristine MoX2 were enhanced by selectively substituting the latter with elements like As, Ge, and Sb at lower doping concentrations of around 2%. We find that the doped MoX2 strongly adsorbs H2S/SO2 yielding significant changes in their electronic properties, which were the fundamentals for the efficient sensing mechanism and were studied through the density of states and work function calculations. For the practical sensing applica-tions, we considered the statistical thermodynamic analysis to investigate the sensing properties of pristine and doped MoX2 monolayers under varied conditions of the temperatures and pressures. We are confident that our findings would pave the way for synthesizing sensitive and selective transition metal dichalcogenides-based nanosensor toward H2S/SO2.

Pal, Y.Hindustan Inst Technol & Sci, Sch Aeronaut Sci, Chennai 603103, Tamil Nadu, India. (author)
Raval, D.Gujarat Univ, Univ Sch Sci, Dept Phys, Ahmadabad 380009, Gujarat, India. (author)
Gupta, S. K.St Xaviers Coll, Computat Mat & Nanosci Grp, Dept Phys, Ahmadabad 380009, Gujarat, India. (author)
Gajjar, P. N.Gujarat Univ, Univ Sch Sci, Dept Phys, Ahmadabad 380009, Gujarat, India. (author)
Bae, H.Konkuk Univ, Dept Phys, Seoul 05029, South Korea. (author)
Lee, H.Konkuk Univ, Dept Phys, Seoul 05029, South Korea. (author)
Mark, S.Hindustan Inst Technol & Sci, Ctr Clean Energy & Nano Convergence, Chennai 603103, Tamil Nadu, India. (author)
Ahuja, Rajeev,1965-Uppsala universitet,Institutionen för fysik och astronomi,Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden.;Indian Inst Technol IIT Ropar, Dept Phys, Rupnagar 140001, Punjab, India.(Swepub:uu)rajeeva (author)
Pandey, R.Michigan Technol Univ, Houghton, MI 49931 USA. (author)
Hussain, T.Univ Queensland, Sch Chem Engn, Brisbane, Qld 4072, Australia.;Univ New England, Sch Sci & Technol, Armidale, NSW 2351, Australia. (author)
Hindustan Inst Technol & Sci, Ctr Clean Energy & Nano Convergence, Chennai 603103, Tamil Nadu, India.Hindustan Inst Technol & Sci, Sch Aeronaut Sci, Chennai 603103, Tamil Nadu, India. (creator_code:org_t)

By the author/editor: Panigrahi, P.; Pal, Y.; Raval, D.; Gupta, S. K.; Gajjar, P. N.; Bae, H.; show more...; Lee, H.; Mark, S.; Ahuja, Rajeev, 1 ...; Pandey, R.; Hussain, T.; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Materials Chemis ...

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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