<scp>Two‐dimensional</scp> Janus <scp>group‐III</scp> ternary chalcogenide monolayer compounds <scp>B<sub>2</sub>XY</scp>, <scp>Al<sub>2</sub>XY</scp>, and <scp>BAlX<sub>2</sub></scp> (X, Y = S, Se, Te) with high carrier mobilities
Vipin Kumar, Jaehoon Jung
Abstract
Abstract First‐principles approach based on density functional theory is employed in order to investigate the structural, electronic, and mechanical properties of the two‐dimensional Janus group‐III ternary chalcogenide monolayer (G3TCM) semiconductor series, B 2 XY, Al 2 XY, and BAlX 2 (X, Y = S, Se, Te; X ≠ Y). The effective masses, band gaps, and carrier mobilities of the entire series of Janus G3TCM compounds are evaluated to comprehensively examine their feasibility as an ingredient in nanoscale electronic device. All the G3TCM compounds proposed in this study are suggested to be realizable based on phonon calculations and estimated mechanical stability. The indirect bandgap of B 2 XY and Al 2 XY can be switched to direct bandgap in BAlX 2 by constructing Janus‐type structure using group‐III elements. The computationally obtained carrier mobilities according to the deformation potential theory indicated that B 2 SSe and BAlSe 2 have exceptional electron and hole carrier mobility of 2.02 × 10 4 and 2.58 × 10 5 cm 2 V −1 s −1 , respectively, at room temperature.