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We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe 2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe 2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe 2 , respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe 2 , suggesting that the magnetic groundstate in intercalated PtSe 2 can be controlled via defect engineering. [ABSTRACT FROM AUTHOR]

The absence of a band gap in graphene makes it of minor interest for field-effect transistors. Layered metal chalcogenides have shown great potential in device applications thanks to their wide bandgap and high carrier mobility. Interestingly, in the ever-growing library of two-dimensional (2D) materials, monolayer InSe appears as one of the new promising candidates, although still in the initial stage of theoretical studies. Here, we present a theoretical study of this material using density functional theory (DFT) to determine the electronic band structure as well as the phonon spectrum and electron-phonon matrix elements. The electron-phonon scattering rates are obtained using Fermi's Golden Rule and are used in a full-band Monte Carlo computer program to solve the Boltzmann transport equation (BTE) to evaluate the intrinsic low-field mobility and velocity-field characteristic. The electron-phonon matrix elements, accounting for both long- and short-range interactions, are considered to study the contributions of different scattering mechanisms. Since monolayer InSe is a polar piezoelectric material, scattering with optical phonons is dominated by the long-range interaction with longitudinal optical (LO) phonons while scattering with acoustic phonons is dominated by piezoelectric scattering with the longitudinal (LA) branch at room temperature (T = 300 K) due to a lack of a center of inversion symmetry in monolayer InSe. The low-field electron mobility, calculated considering all electron-phonon interactions, is found to be 110 cm2V−1s−1, whereas values of 188 cm2V−1s−1 and 365 cm2V−1s−1 are obtained considering the long-range and short-range interactions separately. Therefore, the calculated electron mobility of monolayer InSe seems to be competitive with other previously studied 2D materials and the piezoelectric properties of monolayer InSe make it a suitable material for a wide range of applications in next generation nanoelectronics. [ABSTRACT FROM AUTHOR]

Silicane, a hydrogenated monolayer of hexagonal silicon, is a candidate material for future complementary metal-oxide-semiconductor technology. We determined the phonon-limited mobility and the velocity-field characteristics for electrons and holes in silicane from first principles, relying on density functional theory. Transport calculations were performed using a full-band Monte Carlo scheme. Scattering rates were determined from interpolated electron–phonon matrix elements determined from density functional perturbation theory. We found that the main source of scattering for electrons and holes was the ZA phonons. Different cut-off wavelengths ranging from 0.58 nm to 16 nm were used to study the possible suppression of the out-of-plane acoustic (ZA) phonons. The low-field mobility of electrons (holes) was obtained as 5 (10) cm2/(Vs) with a long wavelength ZA phonon cut-off of 16 nm. We showed that higher electron (hole) mobilities of 24 (101) cm2/(Vs) can be achieved with a cut-off wavelength of 4 nm, while completely suppressing ZA phonons results in an even higher electron (hole) mobility of 53 (109) cm2/(Vs). Velocity-field characteristics showed velocity saturation at 3 × 105 V/cm, and negative differential mobility was observed at larger fields. The silicane mobility was competitive with other two-dimensional materials, such as transition-metal dichalcogenides or phosphorene, predicted using similar full-band Monte Carlo calculations. Therefore, silicon in its most extremely scaled form remains a competitive material for future nanoscale transistor technology, provided scattering with out-of-plane acoustic phonons could be suppressed. [ABSTRACT FROM AUTHOR]