Effect of Mechanical Strain on the Structural and Electronic Properties of Monolayer and Bilayer KSnX₃ (X = Br, I) Crystals

Project no. 32438 · Status: Kapanmış (Yayın bekleniyor) · 2024

Summary

<p>Perovskite&nbsp;solar&nbsp;cells&nbsp;have&nbsp;become&nbsp;one&nbsp;of&nbsp;the&nbsp;most&nbsp;significant&nbsp;research&nbsp;topics&nbsp;in&nbsp;recent&nbsp;years&nbsp;due&nbsp;to&nbsp;their&nbsp;high&nbsp;efficiency&nbsp;potential.&nbsp;However,&nbsp;these&nbsp;solar&nbsp;cells&nbsp;face&nbsp;two&nbsp;major&nbsp;challenges.&nbsp;The&nbsp;first&nbsp;is&nbsp;the&nbsp;toxic&nbsp;effects&nbsp;of&nbsp;the&nbsp;widely&nbsp;used&nbsp;lead-based&nbsp;compounds&nbsp;on&nbsp;the&nbsp;environment&nbsp;and&nbsp;human&nbsp;health.&nbsp;The&nbsp;second&nbsp;is&nbsp;the&nbsp;low&nbsp;environmental&nbsp;stability&nbsp;of&nbsp;three-dimensional&nbsp;perovskite&nbsp;structures.&nbsp;In&nbsp;this&nbsp;project,&nbsp;two-dimensional&nbsp;monolayer&nbsp;and&nbsp;bilayer&nbsp;structures&nbsp;of&nbsp;lead-free&nbsp;KSnX₃&nbsp;(X:&nbsp;Br,&nbsp;I)&nbsp;perovskite&nbsp;crystals,&nbsp;which&nbsp;may&nbsp;provide&nbsp;an&nbsp;alternative&nbsp;solution&nbsp;to&nbsp;these&nbsp;problems,&nbsp;were&nbsp;investigated.</p><p>In&nbsp;this&nbsp;study,&nbsp;first-principles&nbsp;calculations&nbsp;based&nbsp;on&nbsp;density&nbsp;functional&nbsp;theory&nbsp;were&nbsp;employed,&nbsp;and&nbsp;the&nbsp;calculations&nbsp;were&nbsp;carried&nbsp;out&nbsp;using&nbsp;the&nbsp;VASP&nbsp;program.&nbsp;The&nbsp;structures&nbsp;were&nbsp;examined&nbsp;both&nbsp;under&nbsp;strain-free&nbsp;conditions&nbsp;and&nbsp;under&nbsp;applied&nbsp;mechanical&nbsp;strain.&nbsp;Lattice&nbsp;constants,&nbsp;formation&nbsp;energies,&nbsp;dynamical&nbsp;stability,&nbsp;band&nbsp;structures,&nbsp;and&nbsp;density&nbsp;of&nbsp;states&nbsp;calculations&nbsp;were&nbsp;performed.&nbsp;In&nbsp;addition,&nbsp;the&nbsp;effects&nbsp;of&nbsp;mechanical&nbsp;strain&nbsp;on&nbsp;the&nbsp;structural&nbsp;and&nbsp;electronic&nbsp;properties&nbsp;were&nbsp;investigated&nbsp;in&nbsp;detail.</p><p>The&nbsp;preference&nbsp;for&nbsp;tin-based&nbsp;structures&nbsp;instead&nbsp;of&nbsp;lead-based&nbsp;compounds&nbsp;aims&nbsp;to&nbsp;develop&nbsp;environmentally&nbsp;friendly&nbsp;materials,&nbsp;while&nbsp;the&nbsp;selection&nbsp;of&nbsp;two-dimensional&nbsp;structures&nbsp;is&nbsp;based&nbsp;on&nbsp;their&nbsp;potential&nbsp;to&nbsp;provide&nbsp;higher&nbsp;resistance&nbsp;against&nbsp;moisture&nbsp;and&nbsp;environmental&nbsp;effects.&nbsp;The&nbsp;obtained&nbsp;results&nbsp;are&nbsp;expected&nbsp;to&nbsp;contribute&nbsp;to&nbsp;the&nbsp;development&nbsp;of&nbsp;stable,&nbsp;environmentally&nbsp;friendly,&nbsp;and&nbsp;high-performance&nbsp;next-generation&nbsp;perovskite&nbsp;materials&nbsp;that&nbsp;can&nbsp;be&nbsp;used&nbsp;in&nbsp;optoelectronic&nbsp;applications,&nbsp;particularly&nbsp;in&nbsp;solar&nbsp;cells.</p>

View details