TY - JOUR
T1 - Adsorption of urea on metal-functionalized Si nanowires for a potential uremia diagnosis
T2 - A DFT study
AU - Santana, José Eduardo
AU - De Santiago, Francisco
AU - Iturrios, Maria Isabel
AU - Miranda, Álvaro
AU - Pérez, Luis Antonio
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2021/9/1
Y1 - 2021/9/1
N2 - Uncommon concentrations of urea in the human body could be indicative of uremia, which is a symptom of kidney malfunctioning. In this paper, we investigate the effect of urea adsorption on Ag-, Au-, and Cu-decorated silicon nanowires (SiNW). We considered SiNWs grown along the [1 0 0] direction with (1 1 0) exposed surfaces and passivated with hydrogen. For the metal-decorated SiNWs, an H passivating atom on the SiNW surface is replaced by an Au, Ag, or Cu atom, which is used as adsorption site for the urea molecule. The results show that the metalized SiNWs are capable to adsorb the urea molecule, having the highest adsorption energy for the Cu case, followed by the Ag and Au cases. The adsorption of urea on the metal-decorated SiNW modifies the electronic states inside the valence and conduction bands, this hybridization confirms that the urea molecule is adsorbed by the metalized SiNW. Also, a noticeable change in the work function of the systems, provoked by the urea adsorption, could allow the detection of the molecule. These nanostructures could be used for urea capture and detection, which could lead to a potential nanosensor for the diagnosis of uremia.
AB - Uncommon concentrations of urea in the human body could be indicative of uremia, which is a symptom of kidney malfunctioning. In this paper, we investigate the effect of urea adsorption on Ag-, Au-, and Cu-decorated silicon nanowires (SiNW). We considered SiNWs grown along the [1 0 0] direction with (1 1 0) exposed surfaces and passivated with hydrogen. For the metal-decorated SiNWs, an H passivating atom on the SiNW surface is replaced by an Au, Ag, or Cu atom, which is used as adsorption site for the urea molecule. The results show that the metalized SiNWs are capable to adsorb the urea molecule, having the highest adsorption energy for the Cu case, followed by the Ag and Au cases. The adsorption of urea on the metal-decorated SiNW modifies the electronic states inside the valence and conduction bands, this hybridization confirms that the urea molecule is adsorbed by the metalized SiNW. Also, a noticeable change in the work function of the systems, provoked by the urea adsorption, could allow the detection of the molecule. These nanostructures could be used for urea capture and detection, which could lead to a potential nanosensor for the diagnosis of uremia.
KW - DFT
KW - Kidney disease
KW - Sensor
KW - Silicon nanowires
KW - Urea
UR - http://www.scopus.com/inward/record.url?scp=85105914706&partnerID=8YFLogxK
U2 - 10.1016/j.matlet.2021.130016
DO - 10.1016/j.matlet.2021.130016
M3 - Artículo
AN - SCOPUS:85105914706
SN - 0167-577X
VL - 298
JO - Materials Letters
JF - Materials Letters
M1 - 130016
ER -