Growth and band gap of the filled tetrahedral semiconductor LiZnN

First principles study of thermoelectric properties of Li-based half-Heusler alloys

“…The calculated lattice parameters obtained using PBE-GGA functional and band gaps using TBmBJ potential along with the corresponding available experimental values are listed in Table 1. As can be seen in Table 1, the optimized lattice parameters agree very well with the available experimental lattice parameters for LiMgZ [30,32], LiZnZ [33][34][35] and LiCdZ [14] except for the case of LiCdAs where our calculated value is about 2% larger than the experimental value [36]. Unlike general underestimation of band gaps due to the well known limitation of ground state density functional theory using local or semilocal approximations, our calculated band gaps under TB-mBJ approach are closer to the available experimental values.…”

Synthesis and characterization of AlN-like Li3AlN2

“…4 shows a typical transmission spectrum of Li 3 AlN 2 (solid line), taken by a scanning spectrophotometer (Shimadzu UV-3101 PC) at room temperature. This instrument was used for determining the band gap value of LiZnN [1,2] and LiMgN [3]. The transmission curve showed an abrupt change at 400 nm (3.10 eV) and decreased down to 275 nm (4.51 eV), suggesting that the absorption edge of Li 3 AlN 2 lies between 3.10 and 4.51 eV.…”

“…Cubic nitride semiconductors such as III-V nitride-like LiXN (X ¼ Zn, Mg) [1][2][3] have been investigated as promising alternatives of wurtzite III-V nitrides such as AlN and GaN. LiZnN (or LiMgN) can be viewed as a zincblende GaN-like (ZnN) À lattice (or a zincblende AlN-like (MgN) À lattice) partially filled with Li + at the tetrahedral sites, leading to the filled tetrahedral structure [1][2][3] (the space group F4-3m), although it belongs to a Nowotny-Juza compound with antiflourite structure [4,5].…”

“…LiZnN (or LiMgN) can be viewed as a zincblende GaN-like (ZnN) À lattice (or a zincblende AlN-like (MgN) À lattice) partially filled with Li + at the tetrahedral sites, leading to the filled tetrahedral structure [1][2][3] (the space group F4-3m), although it belongs to a Nowotny-Juza compound with antiflourite structure [4,5]. In the previous studies [1][2][3], both materials were synthesized by a direct reaction between NH 3 (or N 2 ) and LiX alloys and the band gap values were reported to be 1.91 and 3. respectively. Particularly, the band gap nature of LiZnN, which has been predicted by an interstitial insertion rule [6], was confirmed to be direct.…”

Band gap of LiInO 2 synthesized by a sol–gel method

“…Since PAS is ascribed to the amount of light absorption instead of light reflection or light transmission, the influence of light scattering is greatly reduced [11]. Accordingly, in previous studies, PAS was applied to evaluate the band gap of poly crystalline samples such as LiZnN [12] and LiMgN [13]. Although photoaoustic (PA) signals are mainly related to the nonradiative part of de-excitation or recombination, PAS is also applicable to determine an absorption edge of direct transition materials such as ZnS [14].…”