Abstract
Newly fabricated semiconductor Bi2O2Se films exhibit excellent electron transport and optical properties, with potential application in optoelectronics. In this work, using first-principle calculations combined with the modified Becke-Johnson exchange potential, we have systematically investigated the electronic, transport, and optical properties of bulk Bi2O2Se. Our calculations have shown that external strain can effectively tune the bulk Bi2O2Se electronic bandgap and optical response and that, in particular, the appropriate strain can lead to a transition from an indirect to a direct bandgap. In addition, we found that electron mobility increased with Bi2O2Se crystal thickness and that the computed bulk Bi2O2Se acoustic-phonon-limited electron mobility could reach ∼940 and 535 cm2 V−1 s−1 in the a(b) and c directions at 300 K—which was much higher than that (∼50 cm2 V−1 s−1) achieved by the monolayer. There was a clear anisotropy of the electron mobility in bulk Bi2O2Se, which could be attributed to the synergistic effect between the elastic modulus anisotropy and the deformation potential. Our results not only have given new insight into the high carrier mobility of different thickness Bi2O2Se films (monolayer to bulk) but have also revealed the importance of the electron-transport direction to device performance. Together with the high carrier mobility, strain-tunable electronic structure, and optical response, Bi2O2Se films with different thicknesses have been shown to be very attractive for application to optoelectronic and electronic devices.
Highlights
INTRODUCTIONScitation.org/journal/apm carrier mobility limits their application in high performance (HP) devices. Phosphorene has a moderate bandgap and high carrier mobility; its low level of stability leads to rapid performance degradation when exposed to air. Given these limitations, the search for a semiconductor with a proper bandgap, high carrier mobility, and ambient stability in an ambient environment remains urgent
Finding new materials with superior electronic properties is critical to the continual development and prosperity of the semiconductor industry.1,2 A successful semiconductor for high performance (HP) electronics should preferably exhibit characteristics enabling it to fulfill three criteria: (1) a proper bandgap, (2) high carrier mobility, and (3) high ambient stability.3 two-dimensional (2D) semiconductors that fulfill these criteria have been quite elusive
Our calculations have shown that external strain can effectively tune the bulk Bi2O2Se electronic bandgap and optical response and that, in particular, the appropriate strain can lead to a 3ttrh0ae0ncKsoit—miowpnuhftriecodhmbwuaanlskimnBdiu2icOrhe2chStietgoahcaeordutihsrteaiccnt-tpbhhaaontnd(o∼gan5p0-l.icImmni2atedVdd−iet1lieosc−nt1r,)owanecmhfoieouvbneidldittbyhyacttoheuelledmctroreonancohlma∼yoe9br4.i0lTitahyneidrnec5rw3e5aassceamdc2wleViatr−h1aBnsi−i2s1Ooit2nrSotephcyeroya(fsbttah)leatnheldiecckctnrdeoisrnsecmatnioodbntislhitaaytt in bulk Bi2O2Se, which could be attributed to the synergistic effect between the elastic modulus anisotropy and the deformation potential
Summary
Scitation.org/journal/apm carrier mobility limits their application in HP devices. Phosphorene has a moderate bandgap and high carrier mobility; its low level of stability leads to rapid performance degradation when exposed to air. Given these limitations, the search for a semiconductor with a proper bandgap, high carrier mobility, and ambient stability in an ambient environment remains urgent. As its (Bi2O2) layer is structurally compatible with many perovskite oxides that exhibit rich and interesting physical phenomena—such as ferroelectricity, magnetism, multiferroics, and high-Tc superconductivity—it is possible to fabricate hybrid structures or superlattices between Bi2O2Se and various perovskite oxides, to pursue novel emergent physical phenomena in hybrid semiconductor-superconductor heterostructures. These phenomena could include topological superconductivity, Josephson junction field-effect transistors, new superconducting optoelectronics, and novel lasers.. Our results have exposed the underlying mechanism behind the ultrahigh electron mobility of the Bi2O2Se crystal and the tunability of its electronic and optical properties and illustrated the opportunities presented for Bi2O2Se application in optoelectronic and electronic devices
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