Promising novel thermoelectric materials: two-dimensional penta-like PtPX (X = S, Se, Te) nanosheets

Abstract

Exploring high-power self-charging technologies is essential given the quick development of wearable and implantable devices. Devices that convert body heat into electricity and are based on flexible materials are known...

A First-Principles Study of 2D Bi-Based BiOClBr, BiOClI, and BiOBrI Monolayers with Ultralow Lattice Thermal Conductivities for Thermoelectric Application

“…The DP constant E 1 describes the variation of the band edges (VBM and CBM) with uniaxial strain and is determined by E 1 = E edge /∂(Δ a / a 0 ), where E edge is the band edge shift. Based on the parabolic fit of the band structure at the VBM and CBM, we estimated the carrier effective mass by using the formula m * = ℏ 2 /(∂ 2 E ( k )/∂ k 2 ), where E ( k ) represents the Kohn–Sham eigenenergy with the wave vector k . , The carrier mobility μ can be obtained as a relation to the relaxation time μ = τ e m * . Table lists the calculated results for all the above-mentioned parameters of the BiOClBr, BiOClI, and BiOBrI monolayers at 300 K. It is evident that the m * of the hole is greater than that of the electron for all three monolayers, consistent with the different features between the VBM and CBM mentioned above.…”

Contact evaluation of the penta-PdPSe/graphene vdW heterojunction: tuning the Schottky barrier and optical properties

“…25 Recent studies have shown that the PdPSe monolayer has a moderate theoretical carrier mobility of 21.37 cm 2 V −1 s −1 and a high on/off ratio of about 10 8 , which makes it suitable for FET device applications. 26 Our previous study reported the excellent electronic and interfacial properties of a vdW heterojunction composed of SnS and TaS 2 monolayers. 27 Therefore, development of new 2D vdW heterojunctions based on novel 2D materials is scientifically desirable to make environmentally friendly and energy efficient optoelectronic applications.…”

Physical insights into the ultralow lattice thermal conductivity and high thermoelectric performance of bulk LiMTe2 (M = Al, Ga)

“…The major factor that can suppress κ l in a crystal is lattice anharmonicity, which can be triggered by introducing weak-bonding elements, stereochemically active lone-pair electrons, 6 rattling atoms, 6 bonding heterogeneity in the crystal, i.e. , the presence of stronger bonds along with weaker anharmonic bonds, 6–11 etc. Recently, Li et al have shown that the introduction of Ba or Sr atoms into the SnS 2 framework weakens the chemical bonds and enhances the lattice anharmonicity, which leads to a reduction of κ l values of 0.15 and 0.17 W m −1 K −1 at 900 K for BaSnS 3 and SrSnS 3 , respectively.…”