Potential outstanding physical properties of novel black arsenic phosphorus As<sub>0.25</sub>P<sub>0.75</sub>/As<sub>0.75</sub>P<sub>0.25</sub> phases: a first-principles investigation
Fangqi Liu, Xiaolin Zhang, Pengwei Gong, Tongtong Wang, K.L. Yao, Sicong Zhu, Yan Lu
Abstract
In this study, we design seven stable phases of As 0.25 P 0.75 and As 0.75 P 0.25 , focusing on their electrical and thermal properties through first-principles calculations.
Topics & Concepts
ZigzagThermoelectric effectMaterials scienceArsenicBlack phosphorusSeebeck coefficientSemiconductorThermal stabilityElectronic structurePhase (matter)Figure of meritElectron mobilityPhosphorusCondensed matter physicsCrystallographyChemistryOptoelectronicsThermodynamicsPhysicsMetallurgyGeometryOrganic chemistryMathematics2D Materials and ApplicationsAdvanced Thermoelectric Materials and DevicesChalcogenide Semiconductor Thin Films