Sökning: onr:"swepub:oai:DiVA.org:uu-452380" >
Potential SiX (X = ...
Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications
-
- Somaiya, Radha N. (författare)
- Sardar Vallabhbhai Natl Inst Technol, Dept Phys, Adv Mat Lab, Surat 395007, India.
-
- Singh, Deobrat (författare)
- Uppsala universitet,Materialteori,Condensed Matter Theory Group
-
- Sonvane, Yogesh (författare)
- Sardar Vallabhbhai Natl Inst Technol, Dept Phys, Adv Mat Lab, Surat 395007, India.
-
visa fler...
-
- Gupta, Sanjeev K. (författare)
- St Xaviers Coll, Dept Phys, Computat Mat & Nanosci Grp, Ahmadabad 380009, Gujarat, India.
-
- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori,Indian Inst Technol Ropar, Dept Phys, Rupnagar 140001, Punjab, India.,Condensed Matter Theory Group
-
visa färre...
-
Sardar Vallabhbhai Natl Inst Technol, Dept Phys, Adv Mat Lab, Surat 395007, India Materialteori (creator_code:org_t)
- 2021
- 2021
- Engelska.
-
Ingår i: Catalysis Science & Technology. - : Royal Society of Chemistry. - 2044-4753 .- 2044-4761. ; 11:14, s. 4996-5013
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- It is a challenge to identify suitable low-dimensional materials as photocatalysts for photocatalytic water splitting applications. We have systematically investigated SiN, SiP, and SiAs homo-bilayers that are efficient for water splitting applications, and studied five different possible stacking configurations for these homo-bilayers. Our phonon dispersion curve analysis indicates the dynamical stability of odd stackings for all the studied bilayers. The electronic band structures of these stable stackings of SiX homo-bilayers were studied using GGA-PBE and hybrid HSE06 functional. All the studied systems are semiconductors with electronic bandgaps in the range of 2.488-0.948 eV with the hybrid HSE06 functional. Ultrahigh carrier mobilities of the order of 10(6) cm(2) V-1 s(-1) have been predicted. SiBi (S-I) indicated the highest carrier mobility of 18.1 x 10(6) cm(2) V-1 s(-1) for electrons along the x-direction. Most impressively, we found that the band edge potentials of SiP and SiAs straddle the oxidation and reduction potentials in photocatalytic water splitting. It was observed that only SiN satisfied the oxidation conditions, whereas SiSb and SiBi satisfied the reduction conditions in water splitting. An excellent optical absorption was obtained for SiN, SiP, and SiAs homo-bilayers in the visible region, indicating their potential in photocatalytic water splitting. Further, the electrocatalytic activity towards OER/ORR was investigated using first-principles calculations. The thermoelectric figure of merit was explored, and the highest value of 1.02 was obtained for the SiSb monolayer. Our results indicate that Si-based homo-bilayers display promising potential for visible-light-driven photocatalytic water splitting and thermoelectric applications.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas