This paper focuses on the electronic and thermoelectric properties of monolayer MoS2.

We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently been proposed to be stable [Nature Chem 7 (2015) 308]. In the present work, we employ density functional theory and semi-classical Boltzmann transport equations with constant relaxation time approximation. The mechanical properties such as Shear modulus, Young's modulus, elastic constants, Poisson's ratio, and shear anisotropy factor are investigated. The elastic and phonon properties reveal that this compound is mechanically and dynamically stable. Pugh's and Frantsevich's ratio demonstrates the ductile behavior andShear anisotropic factor reflects the anisotropic nature ofHfPtPb. The calculation of band structure predicts that this compound is semiconductor in nature with band gap 0.86 eV. The thermoelectric transport parameters such as Seebeck coefficient, electrical conductivity, and electronic thermal conductivity and lattice thermal conductivity have been calculated as a function of temperature. The highest value of Seebeck coefficient is obtained for n-type doping at optimal carrier concentration (10 20 e/cm 3 ).We predict the maximum value of figure of merit (0.25) at 1000 K. Our investigation suggests that this material is n-type semiconductor.

The electronic and magnetic properties of Co 2 CrSi is calculated by using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Density of states (DOS), magnetic moment and band structures of the system are presented. For the exchange and correlation energy, local spin density approximation (LSDA+U) with the inclusion of Hubbard potential U is used. Our calculation shows indirect bandgap of 0•91 eV in the minority channel of DOS. This is supported by band structures and hence favoured the half metallic ferromagnetic (HMF) nature of the system. The effective magnetic moment of 4•006 μB also supported our conclusion with a near integral value. The DOS of Co and Cr were found to hybridize and was also responsible for the ferromagnetic nature of the system.

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