Abstract:
High-mobility materials are important in modern-day electronic devices. This makes the search for materials with high mobilities of charge carriers unending. This study investigated Hg5In2Te8 to examine the sizes of some of its parameters which contribute to the mobilities of charge carriers namely, the effective masses of holes and electrons in the system and its band gap. Computational parameters including kinetic energy cutoff, and the k mesh grid were first optimized to 40Ry and 10×10×10, respectively, in a series of preliminary DFT calculations. Using the DFT+U method, we then calculated the electronic band structure and density of states (DOS) of the material. The electronic band structure was obtained with an indirect energy gap of 0.0567eV within the infrared range. Electron (m∗ e) and hole (m∗ h) effective masses were obtained by the finite difference method. The values obtained are (m∗xx,e = 0.024m0, m∗yy,e = 0.66m0, m∗zz,e = 0.012m0; m∗xx,h = 0.0034m0, m∗yy,h = 0.0034m0, m∗zz,h = 0.00547m0), indicating an enhanced charge carrier mobility. The density of states and conductivity effective masses, respectively, were determined to be me,Dos = 0.057m0 and me,Cond = 0.0238m0. Additionally, we calculated the electron and hole mobilities, where hole mobility is very high compared to the electron mobility (µe,xx = 14670cm2/(V.s), µe,yy = 533cm2/(V.s), µe,zz = 29340cm2/(V.s), µh,xx = 103555cm2/(V.s), µh,yy = 103555cm2/(V.s), µh,zz = 64367cm2/(V.s)) when a typical electron collision time constant 0.2ps was used. We conducted a comparative analysis with high-mobility materials like Silicon, Germanium, Gallium Arsenide, and mono-layer graphene to contextualize these findings. This investigation sheds light on the interesting electronic properties of Hg5In2Te8. It provides valuable insights into its potential for advanced electronic and optoelectronic applications, particularly in high-performance semiconductors and infrared technology.
