Mechanisms of pyroelectricity in three- and two-dimensional materials

Abstract

Pyroelectricity is a very promising phenomenon in three- and two-dimensional (2D) materials, but first-principles calculations have not so far been used to elucidate the underlying mechanisms. Here we report density-functional theory (DFT) calculations based on the Born-Szigeti theory of pyroelectricity, by combining fundamental thermodynamics and the modern theory of polarization. We find satisfactory agreement with experimental data in the case of bulk benchmark materials, showing that the so-called electron-phonon renormalization, whose contribution has been viewed as negligible, is important. We predict out-of-plane pyroelectricity in the recently synthesized Janus MoSSe monolayer and in-plane pyroelectricity in the group-IV monochalcogenide GeS monolayer. It is notable that the so-called secondary pyroelectricity is found to be dominant in GeS monolayer. The present work opens a theoretical route to study the pyroelectric effect using DFT and provides a valuable tool in the search for new candidates for pyroelectric applications.

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Cited by in corpus (8)

• One pot chemical vapor deposition of high optical quality large area monolayer Janus transition metal dichalcogenides
• Full optimization of quasiharmonic free energy with anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO
• Giant Direct and Inverse Electrocaloric Effects in Multiferroic Thin Films
• Group-IV monochalcogenide monolayers: two-dimensional ferroelectrics with weak intra-layer bonds and a phosphorene-like monolayer dissociation energy
• Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
• Atomically-precise synthesis and simultaneous integration of 2D transition metal dichalcogenides enabled by nano-confinement
• Approximations in first-principles volumetric thermal expansion determination
• Excitonic instability in transition metal dichalcogenides