Abstract:Experimental
work has already demonstrated that Al-doped ZnO nanostructures
exhibit a higher response than the pure ZnO sample to CO gas and can
detect it at sub-ppm concentrations. In this work, using density functional
theory calculations (at B3LYP, M06-L, and B97D levels), we studied
the effect of Al-doping on the sensing properties of a ZnO nanocluster.
We investigated several doping and adsorption possibilities. This
study explains the electrical behavior that has been obtained from
the ZnO nanostructures… Show more
“…C is a material constant. It has been shown that [38] equation 2 is compatible with the experimental results, and the electrical conductivity increases by decreasing the E g , and vice versa. It should be noted that this equation works only for semiconductors in which by increasing the temperature the electrical conductivity will be increased.…”
Section: Si-doped Bnntsupporting
confidence: 68%
“…As can be seen in Fig. 4, the E g value of the Si N -BNNT is obviously decreased from 2.48 to 1.91 eV (by about 23.0% change) in the adsorbed form, which would result in an electrical conductivity change of the defected sheet according to the following equation [38]:…”
Section: Si-doped Bnntmentioning
confidence: 97%
“…Based on the conventional transition state theory, if the adsorption energy is considerably increased, much longer recovery time is expected [38]:…”
“…C is a material constant. It has been shown that [38] equation 2 is compatible with the experimental results, and the electrical conductivity increases by decreasing the E g , and vice versa. It should be noted that this equation works only for semiconductors in which by increasing the temperature the electrical conductivity will be increased.…”
Section: Si-doped Bnntsupporting
confidence: 68%
“…As can be seen in Fig. 4, the E g value of the Si N -BNNT is obviously decreased from 2.48 to 1.91 eV (by about 23.0% change) in the adsorbed form, which would result in an electrical conductivity change of the defected sheet according to the following equation [38]:…”
Section: Si-doped Bnntmentioning
confidence: 97%
“…Based on the conventional transition state theory, if the adsorption energy is considerably increased, much longer recovery time is expected [38]:…”
“…In theoretical studies, the electrical conductance has been commonly simulated by the HOMO-LUMO gap (E g ) change of semiconductor sensor based on the following equation [57]: σ = AT 3/2 exp(−E g /2kT ) (4) where k is the Boltzmann's constant and A (electrons/m 3 K 3/2 ) is a constant. It has been shown that the results of this equation are in good agreement with the experiment [57]. Herein, we will discuss the sensitivity of borophene toward HCOH using this equation.…”
Section: Electronic Properties and Sensing Behaviormentioning
“…A C C E P T E D ACCEPTED MANUSCRIPT 4 engineering such as chemical functionalization, doping impurity atoms, decoration by transition metals, generating defects, etc [36][37][38][39][40][41].…”
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