相关论文: Earth-abundant and Non-toxic SiX (X=S, Se) Monolay…
In this paper, the electrical transport, thermal transport, and thermoelectric properties of three new Janus STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te monolayers are systematically studied by first-principles calculations, as well as the…
Thermoelectric (TE) materials can directly convert heat into electrical energy. However, they sustain costly production procedures and batch-to-batch performance variations. Therefore, developing scalable synthetic techniques for…
The recent discovery of topological insulator (TI) offers new opportunities for the development of thermoelectrics, because many TIs (like Bi$_2$Te$_3$) are excellent thermoelectric (TE) materials. In this review, we will first describe the…
Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility is of vital importance for photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations…
Transition metal-based quaternary chalcogenides have gathered immense attention for various renewable energy applications including thermoelectrics (TE). While low-symmetry and complex structure help to achieve low thermal conductivity, the…
Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode…
Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promise in this prospect [Zhao et…
SnSe is a topical thermoelectric material with a low thermal conductivity which is linked to its unique crystal structure. We use low-temperature heat capacity measurements to demonstrate the presence of two characteristic vibrational…
Semiconducting half- and, to a lesser extent, full-Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting…
In the quest for novel thermoelectric materials to harvest waste environmental heat, we investigate alkali metal-based Zintl phases X$_2$AgY (X = Na, K, and Y = Sb, Bi) utilizing first-principles methods. We obtain significantly low lattice…
The growing market for sensors, internet of things, and wearable devices is fueling the development of low-cost energy-harvesting materials and systems. Film based thermoelectric (TE) devices offer the ability to address the energy…
Surfaces of multilayer semiconductors typically have regions of atomically flat terraces separated by atom-high steps. Here we investigate the properties of the low-energy states appearing at the surface atomic steps in \snte. We identify…
Energy harvesting is essential for the internet-of-things networks where a tremendous number of sensors require power. Thermoelectric generators (TEGs), especially those based on silicon (Si), are a promising source of clean and sustainable…
Few-layer selenium and tellurium films have been recently prepared, and they provide a new platform to explore novel properties of two-dimensional (2D) elemental materials. In this work, we have performed a systematic first-principles study…
Germanium selenide (GeSe) is a unique two-dimensional (2D) material showing various polymorphs stable at ambient condition. Recently, a new phase with a layered hexagonal lattice ({\gamma}-GeSe) was synthesized with ambient stability and…
Two-dimensional (2D) topological insulators (TIs), a new state of quantum matter, are promising for achieving the low-power-consuming electronic devices owning to the remarkable robustness of their conducting edge states against…
Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate the structural, mechanical, thermal,…
Layer-structured materials are often considered to be good candidates for thermoelectric materials, because they tend to exhibit intrinsically low thermal conductivity as a result of atomic interlayer interactions. The electrical properties…
The bulk tin selenide (SnSe) is the best thermoelectric material currently with the highest figure-of-merit due to the strong phonon-phonon interactions. We investigate the effect of electron-phonon coupling (EPC) on the transport…
Two-dimensional (2D) semiconductors offer a promising prospect for high-performance and energy-efficient devices especially in the sub-10 nm regime. Inspired by the successful fabrication of 2D $\beta$-TeO$_2$ and the high on/off ratio and…