2011
DOI: 10.1103/physrevb.83.235108
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Density functional study of ternary topological insulator thin films

Abstract: Using an ab initio density functional theory based electronic structure method with a semilocal density approximation, we study thin-film electronic properties of two topological insulators based on ternary compounds of Tl (thallium) and Bi (bismuth). We consider TlBiX 2 (X = Se, Te) and Bi 2 X 2 Y (X,Y = Se,Te) compounds which provide better Dirac cones, compared to the model binary compounds Bi 2 X 3 (X = Se, Te). With this property in combination with a structurally perfect bulk crystal, the latter ternary … Show more

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Cited by 34 publications
(47 citation statements)
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“…The lattice parameters were determined to be a = 4.284Å, c = 29.669Å. The observed values are good agreement with those reported previously 17,27 .…”
Section: 26supporting
confidence: 79%
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“…The lattice parameters were determined to be a = 4.284Å, c = 29.669Å. The observed values are good agreement with those reported previously 17,27 .…”
Section: 26supporting
confidence: 79%
“…The observed values of α in literatures cover a wide range from -0.4 to -2.5, suggesting that it depends on (i) sample thickness 14,34 , (ii) presence of bulk conductivity gating 15,17,18 , and (iii) substrate. 33 The thin films of TIs, which have been prepared on substrate with different route, show the value of α around 0.5 18,33,35 .…”
Section: 33mentioning
confidence: 99%
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“…185,[238][239][240][241][242][243] For Bi 2 Se 3 , it was shown by ARPES experiments 185,241) that this hybridization gap opens in ultrathin films with the thickness of 6 nm or less.…”
Section: Topological Protection Of the Surface Statementioning
confidence: 99%
“…For the ternary TI Bi 2 Se 2 Te (Bi 2 Te 2 Se), we built thin-film structures with the bulk hexagonal unit-cell lattice parameters a = 0.422 nm (0.428 nm) and c = 2.92 nm (2.99 nm) in the previous theoretical calculation, 19 and optimized the thin-film structure by letting atoms move along the z direction. We optimized thin-film structures only for ternary TIs, since atomic relaxations significantly affect the band structure of thin-film Bi 2 Se 2 Te around the Dirac point.…”
Section: Isolated Thin Films and Computational Approachmentioning
confidence: 99%