Pregled bibliografske jedinice broj: 1146786
DFT-Based Tight-Binding Model for Atomistic Simulations of Phosphorene Nanoribbons
DFT-Based Tight-Binding Model for Atomistic Simulations of Phosphorene Nanoribbons // Proceedings of the 44th Intl. Convention MIPRO 2021 - MEET (Microelectronics, Electronics and Electronic Technology) / Skala, Karolj (ur.).
Rijeka: Hrvatska udruga za informacijsku i komunikacijsku tehnologiju, elektroniku i mikroelektroniku - MIPRO, 2021. str. 80-84 doi:10.23919/MIPRO52101.2021.9596745 (predavanje, međunarodna recenzija, cjeloviti rad (in extenso), znanstveni)
CROSBI ID: 1146786 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
DFT-Based Tight-Binding Model for Atomistic Simulations of Phosphorene Nanoribbons
Autori
Poljak, Mirko ; Matić, Mislav
Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni
Izvornik
Proceedings of the 44th Intl. Convention MIPRO 2021 - MEET (Microelectronics, Electronics and Electronic Technology)
/ Skala, Karolj - Rijeka : Hrvatska udruga za informacijsku i komunikacijsku tehnologiju, elektroniku i mikroelektroniku - MIPRO, 2021, 80-84
Skup
44th International Convention on Information and Communication Technology, Electronics and Microelectronics (MIPRO 2021) ; Microelectronics, Electronics and Electronic Technology (MEET 2021)
Mjesto i datum
Opatija, Hrvatska, 27.09.2021. - 01.10.2021
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
phosphorene ; black phosphorus ; nanoribbon ; tight-binding ; quantum transport ; NEGF ; DFT ; transmission
Sažetak
We report a set of tight-binding Slater-Koster parameters calibrated on ab initio density functional theory (DFT) bandstructure calculations for monolayer black phosphorus or phosphorene, which is among the most promising 2D materials for future nanoelectronic applications. The bandstructure is calibrated so that both the conduction and valence bands are accurately reproduced in the energy range of interest, which allows the analysis of both electron and hole transport properties. The new DFT-TB model is assessed by performing quantum transport (Green’s function formalism) calculations of density of states, quantum transmission and conductance, for pristine phosphorene nanoribbons of various widths, and the results are compared to calculations done using a TB model from the literature. We find that the new DFT-TB model results in higher transmission, conductance, and density of states, and that it accurately reproduces the asymmetry between electron and hole electronic and transport properties observed in reported DFT results.
Izvorni jezik
Engleski
Znanstvena područja
Elektrotehnika
POVEZANOST RADA
Projekti:
HRZZ-UIP-2019-04-3493 - Računalno projektiranje nanotranzistora temeljenih na novim 2D materijalima (CONAN2D) (Poljak, Mirko, HRZZ ) ( CroRIS)
Ustanove:
Fakultet elektrotehnike i računarstva, Zagreb
