FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308695969> ?p ?o ?g. }

• W4308695969 endingPage "42232" @default.
• W4308695969 startingPage "42221" @default.
• W4308695969 abstract "The structural, electronic, and magnetic properties of vacancy defect in Ti2CO2 MXene and the effect of strain have been investigated using the density functional tight-binding (DFTB) approach including spin-polarization with Hubbard onsite correction (DFTB + U). The band gap of pure Ti2CO2 is ∼1.3 eV, which decreases to ∼0.4 and ∼1.1 eV in the case of C- and O-vacancies, respectively, i.e., the semiconducting behavior is retained. In contrast, Ti2CO2 undergoes semiconductor-to-metal transition by the introduction of a single Ti-vacancy. This transition is the result of introduced localized states in the vicinity of the Fermi level by the vacancy. Both Ti- and O-vacancies have zero net magnetic moments. Interestingly, the nonmagnetic (NM) ground state of semiconducting Ti2CO2 turns into a magnetic semiconductor by introducing a C-vacancy with a magnetization of ∼2 μB/cell. Furthermore, we studied the effect of strain on the electronic structure and magnetic properties of Ti-, C-, and O-vacant Ti2CO2. The nature of the band gap in the presence of single O-vacancy remains indirect in both compression and tensile strain, and the size of the band gap decreases. Compression strain on Ti-vacant Ti2CO2 changes metal into a direct semiconductor, and the metallic character remains under tensile biaxial strain. In opposition, a semiconductor-to-metal transition occurs by applying a compressive biaxial strain on C-vacant Ti2CO2. We also find that the magnetism is preserved under tensile strain and suppressed under compression strain on VC-Ti2CO2. Moreover, we show that double C-vacancies maintain magnetism. Our findings provide important characteristics for the application of the most frequent MXene material and should motivate further investigations because experimentally achieved MXenes always contain point defects." @default.
• W4308695969 created "2022-11-14" @default.
• W4308695969 creator A5060634215 @default.
• W4308695969 creator A5090787949 @default.
• W4308695969 date "2022-11-10" @default.
• W4308695969 modified "2023-09-29" @default.
• W4308695969 title "Electronic Nature Transition and Magnetism Creation in Vacancy-Defected Ti₂CO₂ MXene under Biaxial Strain: A DFTB + U Study" @default.
• W4308695969 cites W1604409212 @default.
• W4308695969 cites W1605152380 @default.
• W4308695969 cites W1671934191 @default.
• W4308695969 cites W1830160077 @default.
• W4308695969 cites W1850204827 @default.
• W4308695969 cites W1967612401 @default.
• W4308695969 cites W1977434834 @default.
• W4308695969 cites W1981368803 @default.
• W4308695969 cites W1981729886 @default.
• W4308695969 cites W1985718957 @default.
• W4308695969 cites W1991573501 @default.
• W4308695969 cites W1992396923 @default.
• W4308695969 cites W1993066888 @default.
• W4308695969 cites W1994880295 @default.
• W4308695969 cites W2001618707 @default.
• W4308695969 cites W2001732312 @default.
• W4308695969 cites W2004140015 @default.
• W4308695969 cites W2013025219 @default.
• W4308695969 cites W2014094922 @default.
• W4308695969 cites W2014451195 @default.
• W4308695969 cites W2022696619 @default.
• W4308695969 cites W2024731048 @default.
• W4308695969 cites W2028056984 @default.
• W4308695969 cites W2035206741 @default.
• W4308695969 cites W2036360172 @default.
• W4308695969 cites W2051831029 @default.
• W4308695969 cites W2062557635 @default.
• W4308695969 cites W2066666085 @default.
• W4308695969 cites W2092077040 @default.
• W4308695969 cites W2093729780 @default.
• W4308695969 cites W2101606767 @default.
• W4308695969 cites W2108098890 @default.
• W4308695969 cites W2112544858 @default.
• W4308695969 cites W2113474294 @default.
• W4308695969 cites W2118678334 @default.
• W4308695969 cites W2160112866 @default.
• W4308695969 cites W2284545585 @default.
• W4308695969 cites W2290833265 @default.
• W4308695969 cites W2299753553 @default.
• W4308695969 cites W2301064553 @default.
• W4308695969 cites W2314400204 @default.
• W4308695969 cites W2314532615 @default.
• W4308695969 cites W2314943607 @default.
• W4308695969 cites W2324008779 @default.
• W4308695969 cites W2324737810 @default.
• W4308695969 cites W2328032731 @default.
• W4308695969 cites W2335641012 @default.
• W4308695969 cites W2338620906 @default.
• W4308695969 cites W2402974167 @default.
• W4308695969 cites W2404226482 @default.
• W4308695969 cites W2482521245 @default.
• W4308695969 cites W2484050530 @default.
• W4308695969 cites W2510576832 @default.
• W4308695969 cites W2511239946 @default.
• W4308695969 cites W2560516126 @default.
• W4308695969 cites W2567511061 @default.
• W4308695969 cites W2569927301 @default.
• W4308695969 cites W2574394697 @default.
• W4308695969 cites W2576128628 @default.
• W4308695969 cites W2604497543 @default.
• W4308695969 cites W2607111965 @default.
• W4308695969 cites W2612002712 @default.
• W4308695969 cites W2615389111 @default.
• W4308695969 cites W2616761316 @default.
• W4308695969 cites W2765596530 @default.
• W4308695969 cites W2767274867 @default.
• W4308695969 cites W2781875478 @default.
• W4308695969 cites W2786444871 @default.
• W4308695969 cites W2787613183 @default.
• W4308695969 cites W2787833964 @default.
• W4308695969 cites W2793212697 @default.
• W4308695969 cites W2794435994 @default.
• W4308695969 cites W2795705791 @default.
• W4308695969 cites W2796526347 @default.
• W4308695969 cites W2876349549 @default.
• W4308695969 cites W2899958139 @default.
• W4308695969 cites W2903892479 @default.
• W4308695969 cites W2911116361 @default.
• W4308695969 cites W2913283547 @default.
• W4308695969 cites W2915937825 @default.
• W4308695969 cites W2946411644 @default.
• W4308695969 cites W2951929825 @default.
• W4308695969 cites W2962717544 @default.
• W4308695969 cites W2965010410 @default.
• W4308695969 cites W2971410493 @default.
• W4308695969 cites W2972466679 @default.
• W4308695969 cites W2974450106 @default.
• W4308695969 cites W2976029289 @default.
• W4308695969 cites W2985745421 @default.
• W4308695969 cites W2992214932 @default.
• W4308695969 cites W3001756145 @default.

• next