Abstract
Modulating charge density wave (CDW) states in layered materials has both fundamental scientific value and application potential in future electronic devices. Based on first-principles electronic structure calculations, we have studied the modulation of the CDW states in ${\mathrm{TaSe}}_{2}$ by using a typical electride ${\mathrm{Ca}}_{2}\mathrm{N}$ as the substrate. We find that the ${\mathrm{Ca}}_{2}\mathrm{N}$ monolayer can donate 0.49 electrons/f.u. to the ${\mathrm{TaSe}}_{2}$ monolayer and meanwhile avoids the disorder effect in conventional chemical substitution approach. With the uniform electron doping from ${\mathrm{Ca}}_{2}\mathrm{N}$, the CDW order in $1H\ensuremath{-}{\mathrm{TaSe}}_{2}$ is completely suppressed; in comparison, the CDW period in $1T\ensuremath{-}{\mathrm{TaSe}}_{2}$ transforms from the Star of David pattern to a $\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$ triangular pattern. Our studies enrich the phase diagram of ${\mathrm{TaSe}}_{2}$ and highlight the effective manipulation of the CDW states via an electride substrate, which calls for future experimental verification.
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