Thermoelectric Characteristics of Two-Dimensional Structures for Three Different Lattice Compounds of B–C–N and Graphene Counterpart BX (X = P, As, and Sb) Systems

Abstract

With the ever-increasing global requirement for energy-harvesting, the development of a promising thermoelectric material has become one of the main hot topics of material science. Due to the extraordinary properties of two-dimensional materials, this study is aimed at analyzing the thermoelectric characteristics of graphene counterparts, including BC 3 , BC 6 N, BC 6 N-rec (rectangular lattice), and BX systems (where X = P, As, and Sb). Using the firstprinciples calculations combined with the lattice Boltzmann method (DFT-BTE), it is shown that BC 6 N, a synthesized two-dimensional nanostructure, has the highest Seebeck coefficient comparable to that of MoS 2 . Nonetheless, it exhibits a low power factor due to the extremely low electrical conductivity. In contrast to BC 6 N, BSb presents the lowest Seebeck coefficient and intrinsically exhibits a high power factor. Interestingly, it is also shown that BSb could be suggested as a promising candidate for the cooling parts of thermoelectric devices. Similarly, in addition to the anisotropic properties, by a factor of five, BC 6 N-rec shows the highest power factor and a high operating temperature, which could be utilized in the heating parts of thermoelectric devices. Eventually, the results show that more investigations on two-dimensional structures with a high figure of merit are highly demanded for their use in thermoelectric applications.

The Exchange-Correlation Effects on the Electronic Bands of Hybrid Armchair Single-Walled Carbon Boron Nitride Nanostructure

“…A successful attempt was made to create a band gap in CNT with the optimized structure of bilayered tin selenide (SnSe) [14] by using the Quantum ESPRESSO package. Tin selenide (SnSe) has a hexagonal honeycomb structure similar to graphene with a separation of 1.56 Å between Sn and Se atoms [14][15][16]. The result was the creation of a SnSe-CNT semiconductor with a narrow bandgap of 2.56 eV.…”

Thermoelectricity in a Quasiperiodic Lattice Beyond Nearest‐Neighbor Electron Hopping

“…In these latter systems, we can have a possibility to get on one hand high electrical conductance and on the other hand low thermal conductance, due to the smallness of the system size. [12] A large amount of work has already been done considering different kinds of nanoscale systems, [13][14][15][16][17] however, further probing is needed to look deeper into the problem for better understanding and to find suitable functional elements.…”