Ultrahigh power factors in P-type 1T-ZrX_2(X=S, Se)single layers  

作　　者：Ying-Xiang Zhen Ming Yang Hang Zhang Guang-Sheng Fu Jiang-Long Wang Shu-Fang Wang Rui-Ning Wang 

机构地区：[1]Hebei Key Laboratory of Optic-Electronic Information and Materials, College of Physics Science and Technology,Hebei University [2]Institute of Engineering Thermophysics,Chinese Academy of Sciences

出　　处：《Science Bulletin》2017年第22期1530-1537,共8页科学通报（英文版）

基　　金：supported by the National Natural Science Foundation of China (61704044, 51606192, and 51372064);Natural Science Foundation of Hebei Province (A2017201219);CAS Pioneer Hundred Talents Program;supported by the High-Performance Computing Center of Hebei University;the Institute of Engineering Thermophysics,CAS

摘　　要：The thermoelectric performances of 1 T-ZrX_2(X=S and Se) single layers were investigated using a combination of density functional calculations and semi-classical Boltzmann transport theory. Because of the high hole mobilities at 300 K, ultrahigh power factors(PF = S^2σ) were found in the P-type compounds;these values were ~ 11.95 and ~13.58 mWK ~2 m^1 for 1T-ZrS_2 and 1T-ZrSe_2 single layers, respectively.However, because of the Lorenz relation between the electrical conductivity(σ) and an electron's thermal conductivity(K_(el)) given by the Wiedemann-Franz law, the electronic figures of merit(Z_(el)T = PF T/K_(el)) at 300 K were approximately 0.67 and 0.75 for the N-and P-type 1T-ZrSe_2, respectively. In addition, the lattice thermal conductivities(K_(Ph)) were calculated, giving values of ~1.43 and ~0.97 W K ~1 m^1 for 1T-ZrS_2 and 1T-ZrSe_2 single layers, respectively. Therefore, because of the lower K_(Ph)/K_(el) ratio, the P-type 1T-ZrX_2 single layers possess higher fngure-of-merits(ZT = Z_(el)T/(1+(K_(Ph)/K_(el))) than their counterparts. This signifies that the P-type samples demonstrate better thermoelectric performance than the N-type ones. The thermoelectric properties of metastable 2H-ZrX_2(X = S and Se) single layers were also investigated.The thermoelectric performances of 1T-ZrX2 （X = S and Se） single layers were investigated using a combination of density functional calculations and semi-classical Boltzmann transport theory. Because of the high hole mobilities at 300 K, ultrahigh power factors （PF = S^2δ） were found in the P-type compounds; these values were -11.95 and -13.58 rnW K^- 2 m^- 1 for 1 T-ZrS2 and 1 T-ZrSe2 single layers, respectively. However, because of the Lorenz relation between the electrical conductivity （σ） and an electron＇s thermal conductivity （Ket） given by the Wiedemann-Franz law, the electronic figures of merit （Zest - PF. T/Kel） at 300 K were approximately 0.67 and 0.75 for the N- and P-type IT-ZrSe2, respectively. In addition, the lattice thermal conductivities （t%h） were calculated, giving values of -1.43 and -0.97 W K^-1 m^-1 for 1T-ZrS2 and 1T-ZrSe2 single layers, respectively. Therefore, because of the lower kph/kel ratio, the P-type 1T-ZrX2 single layers possess higher figure-of-merits （ZT = ZesT/ （1 ＋ kph/kel）） than their counterparts. This signifies that the P-type samples demonstrate better thermoelectric performance than the N-type ones. The thermoelectric properties of metastable 2H-ZrX2 （X= S and Se） single layers were also investigated.

关 键 词：Thermoelectric property Zirconium dichalcogenides Density functional theory Boltzmann-transport theory 

分 类 号：O641.1[理学—物理化学]