First Principle Study on the Effect of Strain on the Electronic Structure and Carrier Mobility of the Janus MoSTe and WSTe Monolayers

Using first-principle calculations, we investigate the impact of strain on the electronic structures and effective masses of Janus WSTe and MoSTe monolayers. The calculations were performed using the QUANTUM-ESPRESSO package, employing the PBE and HSE06 functionals. Our results demonstrate that strain fundamentally changes the electronic structures of the Janus WSTe and MoSTe monolayers. We observe that deformation causes a shift in the maxima and minima of the valence and conduction bands, respectively. We find that the effective electrons and hole masses of MoSTe and WSTe can be changed by deformation. In addition, the strain’s effect on carrier mobility is also investigated in this work via the deformation potential theory

Optoelectronic Properties of a Cylindrical Core/Shell Nanowire: Effect of Quantum Confinement and Magnetic Field

This study investigates the effect of quantum size and an external magnetic field on the optoelectronic properties of a cylindrical AlxGa1−xAs/GaAs-based core/shell nanowire. We used the one-band effective mass model to describe the Hamiltonian of an interacting electron-donor impurity system and employed two numerical methods to calculate the ground state energies: the variational and finite element methods. With the finite confinement barrier at the interface between the core and the shell, the cylindrical symmetry of the system revealed proper transcendental equations, leading to the concept of the threshold core radius. Our results show that the optoelectronic properties of the structure strongly depend on core/shell sizes and the strength of the external magnetic field. We found that the maximum probability of finding the electron occurs in either the core or the shell region, depending on the value of the threshold core radius. This threshold radius separates two regions where physical behaviors undergo changes and the applied magnetic field acts as an additional confinement

Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4

The kesterite Cu2ZnGeS4 (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 µV·K−1. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material