Structure motif–centric learning framework for inorganic crystalline systems
A structure motif–centric, graph-based deep learning framework for inorganic crystalline materials is proposed.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Engineering topics
Banjade, Huta R.
Publications and source records attributed to Banjade, Huta R..
Monolayer 2D semiconducting tellurides for high-mobility electronics
Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility are of vital importance for the photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations using density functional theory with Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhoffunctionals, we introduce a family of monolayer isostructural semiconducting tellurides MNTe 4 , with M={Ti,Zr,Hf} and N={Si,Ge}. We find that these compounds have been identified to possess direct band gaps from 1.0 to 1.31 eV, which are well suited for photonics and optoelectronics applications. Additionally, anisotropic in-plane transport behavior is observed, and small electron and hole (0.11–0.15m e ) effective masses are identified along the dominant transport direction. Ultrahigh carrier mobility is predicted for this family of 2D compounds, which host great promise for potential applications in high-speed electronic devices. Furthermore, detailed analysis of electronic structures reveals the origins of the promising properties of this unique class of 2D telluride materials.
2-dimensional systems↗
Electrocatalytic CO 2 reduction on earth abundant 2D Mo 2 C and Ti 3 C 2 MXenes
Mo 2 C and Ti 3 C 2 MXenes were investigated as earth-abundant electrocatalyts for the CO 2 reduction reaction (CO 2 RR). Mo 2 C and Ti 3 C 2 exhibited faradaic efficiencies of 90% (250 mV overpotential) and 65% (650 mV overpotential), respectively, for the reduction of CO 2 to CO in acetonitrile using an ionic liquid electrolyte. The use of ionic liquid 1-ethyl-2-methylimidazolium tetrafluoroborate as an electrolyte in organic solvent suppressed the competing hydrogen evolution reaction. Density functional theory (DFT) calculations suggested that the catalytic active sites are oxygen vacancy sites on both MXene surfaces. Also, a spontaneous dissociation of adsorbed COOH species to a water molecule and adsorbed CO on Mo 2 C promote the CO 2 RR.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗