Impact of biaxial tensile strain on stability and electro-optical properties of new B–C–N hybrid monolayer

Biaxial Tensile Strain Enhances Thermoelectric Performance in SrAgISe Monolayer via First‐Principles Calculation

Thermoelectric (TE) materials enable direct conversion between thermal and electrical energy, but their conversion efficiency still requires further improvement. Strain engineering has become an effective strategy to modulate the properties of two‐dimensional thermoelectric materials. In this work, we employed first‐pr...

Strain Engineering of Electronic, Elastic, and Optical Properties of a Pentagonal As 2 Ge Monolayer: A Density-Functional Theory Study

Within the framework of density-functional theory based first-principles calculations, the structural, electronic, and optical properties of the As 2 Ge monolayer have been investigated under uniaxial and biaxial strains with varying magnitudes. It has been found that the As 2 Ge monolayer exhibits ultimate strai...

First-Principles Study of Band-Gap Evolution in Monolayer MoS₂ under Biaxial Strain

Two-dimensional transition-metal dichalcogenides have become important candidate materials for post-silicon semiconductors and optoelectronic devices because of their atomic-scale thickness, tunable band gaps, and good device compatibility. The electronic structure of monolayer MoS₂ is highly sensitive to strain. In-pl...

First-principles investigation of uniaxial strain effects following the three directions on the structural, electronic and photocatalytic properties of iron-sillenite Bi25FeO40

Biaxial Strain Enhanced Thermoelectric Properties of Nanolayered TlCuS: Critical Role of Four-Phonon Scattering

Strain is an effective approach to enhance the thermoelectric performance of materials. The nanolayered copper-based chalcogenide TlCuS, characterized by its small band gap and ultralow lattice thermal conductivity (κL), has been synthesized and demonstrates potential as a high-performance thermoelectric material. Th...

Hybrid density functional study of strain-engineered III–V semiconductors and monolayer InSe

Accurate prediction of strain-dependent semiconductor properties requires reliable exchange–correlation treatments and a unified understanding of bulk and two-dimensional materials. Here, we investigate strain-engineered bulk AlP, AlSb, and monolayer InSe under biaxial strains from −6% to +6% using the Perdew–Burke–Ern...